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CAS 2154892-86-9 1,2-Pyrrolidinedicarboxylic acid, 2-(3,3-dimethylbutyl)-, 1-(1,1-dimethylethyl) ester, (2R)- molecular structure lightbox
CAS RN: 2154892-86-9

1,2-Pyrrolidinedicarboxylic acid, 2-(3,3-dimethylbutyl)-, 1-(1,1-dimethylethyl) ester, (2R)-

  • Product code: SSC-103266
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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 2154892-86-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

2154892-86-9 / (2R)-2-(3,3-dimethylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

Standard CAS: 2154892-86-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2154892-86-9
Multi CAS
No
Molecular Formula
C16H29NO4
Molecular Weight
299.410000
Exact Mass
299.209658
SMILES
CC(C)(C)CC[C@@]1(CCCN1C(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C16H29NO4/c1-14(2,3)9-10-16(12(18)19)8-7-11-17(16)13(20)21-15(4,5)6/h7-11H2,1-6H3,(H,18,19)/t16-/m0/s1
InChIKey
ZDXNBLYULCBRJX-INIZCTEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.23
TPSA
66.84

LogP / Solubility

WLOGP
3.67
MLOGP
3.24
XLogP3
3.5
Consensus LogP
3.47
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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