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CAS 116041-19-1 3-Pyrrolidinecarboxamide, 5-oxo-1-(phenylmethyl)- molecular structure lightbox
CAS RN: 116041-19-1

3-Pyrrolidinecarboxamide, 5-oxo-1-(phenylmethyl)-

  • Product code: SSC-016119
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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: 5g
  • 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 116041-19-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

116041-19-1 / 1-benzyl-5-oxopyrrolidine-3-carboxamide

1-benzyl-5-oxopyrrolidine-3-carboxamide | DTXSID40411090 | RefChem:228131

Standard CAS: 116041-19-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116041-19-1
Multi CAS
Yes
Molecular Formula
C12H14N2O2
Molecular Weight
218.250000
Exact Mass
218.105528
SMILES
C1C(CN(C1=O)CC2=CC=CC=C2)C(=O)N
InChI
InChI=1S/C12H14N2O2/c13-12(16)10-6-11(15)14(8-10)7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,16)
InChIKey
GXFFGHGZXQWFHG-UHFFFAOYSA-N
Synonyms
1-benzyl-5-oxopyrrolidine-3-carboxamide DTXSID40411090 RefChem:228131 DTXCID60361942 1-benzyl-5-oxo-3-pyrrolidinecarboxamide

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.16
TPSA
63.4

LogP / Solubility

WLOGP
0.52
MLOGP
0.46
XLogP3
-0.2
Consensus LogP
0.26
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
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
Leadlikeness
No
Synthetic Accessibility
2

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