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CAS 1097194-13-2 1-Boc-2-(2-Methoxy-2-oxoethylcarbaMoyl)pyrrolidine molecular structure lightbox
CAS RN: 1097194-13-2

1-Boc-2-(2-Methoxy-2-oxoethylcarbaMoyl)pyrrolidine

  • Product code: SSC-011066
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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: 5g
  • 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 1097194-13-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1097194-13-2 / tert-butyl 2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate

1-Boc-2-(2-methoxy-2-oxoethylcarbamoyl)pyrrolidine | tert-Butyl 2-((2-methoxy-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate | tert-butyl 2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate

Standard CAS: 1097194-13-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1097194-13-2
Multi CAS
No
Molecular Formula
C13H22N2O5
Molecular Weight
286.320000
Exact Mass
286.152872
SMILES
CC(C)(C)OC(=O)N1CCCC1C(=O)NCC(=O)OC
InChI
InChI=1S/C13H22N2O5/c1-13(2,3)20-12(18)15-7-5-6-9(15)11(17)14-8-10(16)19-4/h9H,5-8H2,1-4H3,(H,14,17)
InChIKey
RNCFSKLCUPXAEU-UHFFFAOYSA-N
Synonyms
1-Boc-2-(2-methoxy-2-oxoethylcarbamoyl)pyrrolidine tert-Butyl 2-((2-methoxy-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate tert-butyl 2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate MFCD01046139 NSC202375

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.77
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
70.99
TPSA
84.94

LogP / Solubility

WLOGP
0.68
MLOGP
0.6
XLogP3
0.9
Consensus LogP
0.73
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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