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CAS 1613023-56-5 Ethyl 3-(Boc-amino)pyrrolidine-3-carboxylate molecular structure lightbox
CAS RN: 1613023-56-5

Ethyl 3-(Boc-amino)pyrrolidine-3-carboxylate

  • Product code: SSC-068959
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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: 0.1g, 0.25g, 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 1613023-56-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shanghai Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

1613023-56-5 / ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate

Standard CAS: 1613023-56-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1613023-56-5
Multi CAS
No
Molecular Formula
C12H22N2O4
Molecular Weight
258.310000
Exact Mass
258.157957
SMILES
CCOC(=O)C1(CCNC1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H22N2O4/c1-5-17-9(15)12(6-7-13-8-12)14-10(16)18-11(2,3)4/h13H,5-8H2,1-4H3,(H,14,16)
InChIKey
AUDBMFULIIGUKI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
66.22
TPSA
76.66

LogP / Solubility

WLOGP
0.81
MLOGP
0.72
XLogP3
0.8
Consensus LogP
0.78
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-3.72

Drug-likeness / Medicinal Chemistry

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

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