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CAS 1068522-21-3 Cis-1-(Tert-Butoxycarbonyl)-3-Phenylpiperidine-4-Carboxylic Acid molecular structure lightbox
CAS RN: 1068522-21-3

Cis-1-(Tert-Butoxycarbonyl)-3-Phenylpiperidine-4-Carboxylic Acid

  • Product code: SSC-008348
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1068522-21-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1068522-21-3 / (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid

1-(tert-butoxycarbonyl)-3-phenylpiperidine-4-carboxylic acid | 1-Boc-3-phenylpiperidine-4-carboxylic Acid | 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid

Standard CAS: 1068522-21-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1068522-21-3
Multi CAS
Yes
Molecular Formula
C17H23NO4
Molecular Weight
305.400000
Exact Mass
305.162708
SMILES
CC(C)(C)OC(=O)N1CC[C@@H]([C@@H](C1)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-10-9-13(15(19)20)14(11-18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/t13-,14-/m0/s1
InChIKey
KHCTXOGRWQLHBK-KBPBESRZSA-N
Synonyms
1-(tert-butoxycarbonyl)-3-phenylpiperidine-4-carboxylic acid 1-Boc-3-phenylpiperidine-4-carboxylic Acid 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid Trans-(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid (3S,4R)-1-(tert-butoxycarbonyl)-3-phenylpiperidine-4-carboxylicacid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.73
TPSA
66.84

LogP / Solubility

WLOGP
3.11
MLOGP
2.75
XLogP3
2.5
Consensus LogP
2.79
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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