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CAS 1821782-98-2 1,4-Piperidinedicarboxylic acid, 3-methyl-, 1-(1,1-dimethylethyl) ester, (3S,4R)- molecular structure lightbox
CAS RN: 1821782-98-2

1,4-Piperidinedicarboxylic acid, 3-methyl-, 1-(1,1-dimethylethyl) ester, (3S,4R)-

  • Product code: SSC-083149
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1821782-98-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >97% 1 In Stock Shanghai Inquiry
0.1g >97% 1 In Stock Shanghai Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g >97% 1 In Stock Hong Kong Inquiry

1821782-98-2 / (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

Standard CAS: 1821782-98-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1821782-98-2
Multi CAS
No
Molecular Formula
C12H21NO4
Molecular Weight
243.300000
Exact Mass
243.147058
SMILES
C[C@@H]1CN(CC[C@H]1C(=O)O)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H21NO4/c1-8-7-13(6-5-9(8)10(14)15)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9-/m1/s1
InChIKey
ZFQQTPBWJCJGSV-RKDXNWHRSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.71
TPSA
66.84

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
1.6
Consensus LogP
1.76
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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