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CAS 1969288-10-5 1,3-Pyrrolidinedicarboxylic acid, 4-(3-bromophenyl)-, 1-(1,1-dimethylethyl) ester molecular structure lightbox
CAS RN: 1969288-10-5

1,3-Pyrrolidinedicarboxylic acid, 4-(3-bromophenyl)-, 1-(1,1-dimethylethyl) ester

  • Product code: SSC-092918
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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 1969288-10-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1969288-10-5 / 4-(3-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

Standard CAS: 1969288-10-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1969288-10-5
Multi CAS
No
Molecular Formula
C16H20BrNO4
Molecular Weight
370.240000
Exact Mass
369.057570
SMILES
CC(C)(C)OC(=O)N1CC(C(C1)C(=O)O)C2=CC(=CC=C2)Br
InChI
InChI=1S/C16H20BrNO4/c1-16(2,3)22-15(21)18-8-12(13(9-18)14(19)20)10-5-4-6-11(17)7-10/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)
InChIKey
WLZJBSBJNUMFEY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
85.82
TPSA
66.84

LogP / Solubility

WLOGP
3.48
MLOGP
3.09
XLogP3
2.9
Consensus LogP
3.16
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.2
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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