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CAS 849107-00-2 (S)-tert-butyl 3-(isopropylamino)pyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 849107-00-2

(S)-tert-butyl 3-(isopropylamino)pyrrolidine-1-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260428 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS849107-00-2
  • Purity/Analytical Methods: >99.0%
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849107-00-2 / tert-butyl (3S)-3-(propan-2-ylamino)pyrrolidine-1-carboxylate

Standard CAS: 849107-00-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
849107-00-2
Multi CAS
Yes
Molecular Formula
C12H24N2O2
Molecular Weight
228.330000
Exact Mass
228.183778
InChI
InChI=1S/C12H24N2O2/c1-9(2)13-10-6-7-14(8-10)11(15)16-12(3,4)5/h9-10,13H,6-8H2,1-5H3/t10-/m0/s1
InChIKey
JRECQALUKGSSFA-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.48
TPSA
41.57

LogP / Solubility

WLOGP
1.99
MLOGP
1.76
XLogP3
1.7
Consensus LogP
1.82
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-2.7

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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