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CAS 1217671-12-9 Boc-(R)-alpha-propynyl-proline molecular structure lightbox
CAS RN: 1217671-12-9

Boc-(R)-alpha-propynyl-proline

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260426 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1217671-12-9
  • Purity/Analytical Methods: >99.0%
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1217671-12-9 / (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-ynylpyrrolidine-2-carboxylic acid

Standard CAS: 1217671-12-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217671-12-9
Multi CAS
No
Molecular Formula
C13H19NO4
Molecular Weight
253.290000
Exact Mass
253.131408
SMILES
CC(C)(C)OC(=O)N1CCC[C@]1(CC#C)C(=O)O
InChI
InChI=1S/C13H19NO4/c1-5-7-13(10(15)16)8-6-9-14(13)11(17)18-12(2,3)4/h1H,6-9H2,2-4H3,(H,15,16)/t13-/m1/s1
InChIKey
NZGJCBRBXVANRO-CYBMUJFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.69
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.99
TPSA
66.84

LogP / Solubility

WLOGP
1.86
MLOGP
1.65
XLogP3
1.6
Consensus LogP
1.7
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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