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CAS 122536-74-7 (S)-1-N-CBZ-3-N-BOC-AMINO PYRROLIDINE molecular structure lightbox
CAS RN: 122536-74-7

(S)-1-N-CBZ-3-N-BOC-AMINO PYRROLIDINE

  • Product code: SSC-025489
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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: 0.25g
  • 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 122536-74-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

122536-74-7 / benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

Standard CAS: 122536-74-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122536-74-7
Multi CAS
No
Molecular Formula
C17H24N2O4
Molecular Weight
320.400000
Exact Mass
320.173607
SMILES
CC(C)(C)OC(=O)N[C@H]1CCN(C1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C17H24N2O4/c1-17(2,3)23-15(20)18-14-9-10-19(11-14)16(21)22-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,18,20)/t14-/m0/s1
InChIKey
VCCUTXNUDLVCTI-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.97
TPSA
67.87

LogP / Solubility

WLOGP
2.92
MLOGP
2.59
XLogP3
2.5
Consensus LogP
2.67
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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