[email protected]
CAS 222987-24-8 3-(4-CARBOXY-PHENYL)-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 222987-24-8

3-(4-CARBOXY-PHENYL)-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

  • Product code: SSC-108554
GET A QUOTE
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
Request Bulk Quote

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 222987-24-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

222987-24-8 / 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid

Standard CAS: 222987-24-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
222987-24-8
Multi CAS
No
Molecular Formula
C16H21NO4
Molecular Weight
291.340000
Exact Mass
291.147058
SMILES
CC(C)(C)OC(=O)N1CCC(C1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-8-13(10-17)11-4-6-12(7-5-11)14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19)
InChIKey
QVNMWXVQUZCEFO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.57
TPSA
66.84

LogP / Solubility

WLOGP
3.11
MLOGP
2.75
XLogP3
2.5
Consensus LogP
2.79
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly 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)
-2.29

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us