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CAS 188847-00-9 1-benzyl 3-methyl pyrrolidine-1,3-dicarboxylate molecular structure lightbox
CAS RN: 188847-00-9

1-benzyl 3-methyl pyrrolidine-1,3-dicarboxylate

  • Product code: SSC-087937
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g, 5g, 10g, 25g
  • Available purity: ≥98%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 188847-00-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥98% 2 In Stock Shenzhen Inquiry
1g ≥98% 2 In Stock Shenzhen Inquiry
5g ≥98% 1 In Stock Hong Kong Inquiry
10g ≥98% 0 Out of Stock Hong Kong Inquiry
25g ≥98% 0 Out of Stock Hong Kong Inquiry

188847-00-9 / 1-O-benzyl 3-O-methyl pyrrolidine-1,3-dicarboxylate

Standard CAS: 188847-00-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
188847-00-9
Multi CAS
No
Molecular Formula
C14H17NO4
Molecular Weight
263.290000
Exact Mass
263.115758
SMILES
COC(=O)C1CCN(C1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H17NO4/c1-18-13(16)12-7-8-15(9-12)14(17)19-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKey
JZDIVDBVWXFEMR-UHFFFAOYSA-N

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
68.32
TPSA
55.84

LogP / Solubility

WLOGP
1.82
MLOGP
1.61
XLogP3
1.6
Consensus LogP
1.68
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
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)
-3.04

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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