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CAS 1131041-38-7 [3-(2,5-dioxo-2,5-dihydro-pyrrol-1-y1)-propyl]-carbaMic acid tert-butyl ester molecular structure lightbox
CAS RN: 1131041-38-7

[3-(2,5-dioxo-2,5-dihydro-pyrrol-1-y1)-propyl]-carbaMic acid tert-butyl ester

  • Product code: SSC-013296
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • 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 1131041-38-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 2 In Stock Hong Kong Inquiry
0.25g ≥95% 2 In Stock Shenzhen Inquiry
1g ≥95% 2 In Stock Shanghai Inquiry
5g ≥95% 2 In Stock Beijing Inquiry

1131041-38-7 / tert-butyl N-[3-(2,5-dioxopyrrol-1-yl)propyl]carbamate

1-(3-N-Boc-aminopropyl)-1H-pyrrole-2,5-dione | MFCD22682783 | 1-[3-(Boc-amino)propyl]-1H-pyrrole-2,5-dione

Standard CAS: 1131041-38-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1131041-38-7
Multi CAS
No
Molecular Formula
C12H18N2O4
Molecular Weight
254.280000
Exact Mass
254.126657
SMILES
CC(C)(C)OC(=O)NCCCN1C(=O)C=CC1=O
InChI
InChI=1S/C12H18N2O4/c1-12(2,3)18-11(17)13-7-4-8-14-9(15)5-6-10(14)16/h5-6H,4,7-8H2,1-3H3,(H,13,17)
InChIKey
AFAQYSOTTWXNJN-UHFFFAOYSA-N
Synonyms
1-(3-N-Boc-aminopropyl)-1H-pyrrole-2,5-dione MFCD22682783 1-[3-(Boc-amino)propyl]-1H-pyrrole-2,5-dione tert-Butyl (3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propyl)carbamate tert-Butyl [3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propyl]carbamate

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.58
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.71
TPSA
75.71

LogP / Solubility

WLOGP
0.83
MLOGP
0.73
XLogP3
0.5
Consensus LogP
0.69
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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