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CAS 108645-62-1 1-BENZYL 2-METHYL PYRROLIDINE-1,2-DICARBOXYLATE molecular structure lightbox
CAS RN: 108645-62-1

1-BENZYL 2-METHYL PYRROLIDINE-1,2-DICARBOXYLATE

  • Product code: SSC-009958
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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 108645-62-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

108645-62-1 / 1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate

1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate | MFCD01457420 | Methyl 1-Cbz-pyrrolidine-2-carboxylate

Standard CAS: 108645-62-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108645-62-1
Multi CAS
Yes
Molecular Formula
C14H17NO4
Molecular Weight
263.290000
Exact Mass
263.115758
SMILES
COC(=O)C1CCCN1C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H17NO4/c1-18-13(16)12-8-5-9-15(12)14(17)19-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3
InChIKey
BLQYEDXWEDWCNJ-UHFFFAOYSA-N
Synonyms
1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate MFCD01457420 Methyl 1-Cbz-pyrrolidine-2-carboxylate 1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate 1-Cbz-DL-proline methyl ester

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
68.37
TPSA
55.84

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
1.7
Consensus LogP
1.8
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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
Yes
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
Yes
Synthetic Accessibility
2

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