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CAS 1009377-06-3 1-Piperidinecarboxylic acid, 5-(hydroxymethyl)-2-methyl-, 1,1-dimethylethyl ester, (2S,5R)- molecular structure lightbox
CAS RN: 1009377-06-3

1-Piperidinecarboxylic acid, 5-(hydroxymethyl)-2-methyl-, 1,1-dimethylethyl ester, (2S,5R)-

  • Product code: SSC-001714
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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 1009377-06-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1009377-06-3 / tert-butyl (2S,5R)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate

tert-butyl 5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate | tert-butyl 5-(hydroxymethyl)-2-methyl-piperidine-1-carboxylate | SCHEMBL27158361

Standard CAS: 1009377-06-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1009377-06-3
Multi CAS
Yes
Molecular Formula
C12H23NO3
Molecular Weight
229.320000
Exact Mass
229.167794
SMILES
C[C@H]1CC[C@H](CN1C(=O)OC(C)(C)C)CO
InChI
InChI=1S/C12H23NO3/c1-9-5-6-10(8-14)7-13(9)11(15)16-12(2,3)4/h9-10,14H,5-8H2,1-4H3/t9-,10+/m0/s1
InChIKey
VOQQCJIHTNEJEK-VHSXEESVSA-N
Synonyms
tert-butyl 5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate tert-butyl 5-(hydroxymethyl)-2-methyl-piperidine-1-carboxylate SCHEMBL27158361 DTXSID801159490 PB42140

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.21
TPSA
49.77

LogP / Solubility

WLOGP
2.01
MLOGP
1.78
XLogP3
1.6
Consensus LogP
1.8
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.69

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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