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CAS 431058-52-5 (R)-TERT-BUTYL (1-(PYRROLIDIN-3-YL)CYCLOPROPYL)CARBAMATE molecular structure lightbox
CAS RN: 431058-52-5

(R)-TERT-BUTYL (1-(PYRROLIDIN-3-YL)CYCLOPROPYL)CARBAMATE

  • Product code: SSC-151400
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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 431058-52-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

431058-52-5 / tert-butyl N-[1-[(3R)-pyrrolidin-3-yl]cyclopropyl]carbamate

Standard CAS: 431058-52-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
431058-52-5
Multi CAS
Yes
Molecular Formula
C12H22N2O2
Molecular Weight
226.320000
Exact Mass
226.168128
InChI
InChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-12(5-6-12)9-4-7-13-8-9/h9,13H,4-8H2,1-3H3,(H,14,15)/t9-/m1/s1
InChIKey
QJTCVIHNVLALCL-SECBINFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.31
TPSA
50.36

LogP / Solubility

WLOGP
1.65
MLOGP
1.46
XLogP3
1.3
Consensus LogP
1.47
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-2.93

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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