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CAS 1645565-12-3 (R)-1-(tert-butoxycarbonyl)-3,3-dimethylpyrrolidine-2-carboxylic acid molecular structure lightbox
CAS RN: 1645565-12-3

(R)-1-(tert-butoxycarbonyl)-3,3-dimethylpyrrolidine-2-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251103 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1645565-12-3
  • Purity/Analytical Methods: >99.0%
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1645565-12-3 / (2R)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

Standard CAS: 1645565-12-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1645565-12-3
Multi CAS
No
Molecular Formula
C12H21NO4
Molecular Weight
243.300000
Exact Mass
243.147058
SMILES
CC1(CCN([C@H]1C(=O)O)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-6-12(4,5)8(13)9(14)15/h8H,6-7H2,1-5H3,(H,14,15)/t8-/m0/s1
InChIKey
FVTWJYOGVFLUNJ-QMMMGPOBSA-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
62.76
TPSA
66.84

LogP / Solubility

WLOGP
2.11
MLOGP
1.86
XLogP3
2.1
Consensus LogP
2.02
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly 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)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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