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CAS 1279032-67-5 (2R,4S)-Methyl 4-((tert-butoxycarbonyl)aMino)pyrrolidine-2-carboxylate hydrochloride molecular structure lightbox
CAS RN: 1279032-67-5

(2R,4S)-Methyl 4-((tert-butoxycarbonyl)aMino)pyrrolidine-2-carboxylate hydrochloride

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Batchno.20250129 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1279032-67-5
  • Purity/Analytical Methods: >99.0%
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1279032-67-5 / methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate;hydrochloride

Standard CAS: 1279032-67-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1279032-67-5
Multi CAS
No
Molecular Formula
C11H21ClN2O4
Molecular Weight
280.750000
Exact Mass
280.118985
SMILES
CC(C)(C)OC(=O)N[C@H]1C[C@@H](NC1)C(=O)OC.Cl
InChI
InChI=1S/C11H20N2O4.ClH/c1-11(2,3)17-10(15)13-7-5-8(12-6-7)9(14)16-4;/h7-8,12H,5-6H2,1-4H3,(H,13,15);1H/t7-,8+;/m0./s1
InChIKey
KJYYJRIAHJXTNC-KZYPOYLOSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
68.83
TPSA
76.66

LogP / Solubility

WLOGP
0.84
MLOGP
0.75
XLogP3
0.84
Consensus LogP
0.81
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-3.84

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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