2-(2-oxopyrrolidin-1-yl)ethyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate

C24H39FN2O3 — CID 172713977

IUPAC2-(2-oxopyrrolidin-1-yl)ethyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate
SMILESCCCCCCCCCCC(F)CCn1cccc1C(=O)OCCN1CCCC1=O
InChIInChI=1S/C24H39FN2O3/c1-2-3-4-5-6-7-8-9-12-21(25)15-18-26-16-10-13-22(26)24(29)30-20-19-27-17-11-14-23(27)28/h10,13,16,21H,2-9,11-12,14-15,17-20H2,1H3
InChIKeyFPQLJLRLIPCTQW-UHFFFAOYSA-N
MW422.59 g/mol
LogP5.53
Rot. Bonds16

About 2-(2-oxopyrrolidin-1-yl)ethyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate

2-(2-oxopyrrolidin-1-yl)ethyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate (PubChem CID 172713977) has the molecular formula C24H39FN2O3 and a molecular weight of 422.59 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)ethyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Name2-(2-oxopyrrolidin-1-yl)ethyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate
PubChem CID172713977
Molecular FormulaC24H39FN2O3
Molecular Weight422.59 g/mol
Exact Mass422.29
IUPAC Name2-(2-oxopyrrolidin-1-yl)ethyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate
SMILESCCCCCCCCCCC(F)CCn1cccc1C(=O)OCCN1CCCC1=O
InChIInChI=1S/C24H39FN2O3/c1-2-3-4-5-6-7-8-9-12-21(25)15-18-26-16-10-13-22(26)24(29)30-20-19-27-17-11-14-23(27)28/h10,13,16,21H,2-9,11-12,14-15,17-20H2,1H3
InChIKeyFPQLJLRLIPCTQW-UHFFFAOYSA-N
XLogP5.53
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(2-oxopyrrolidin-1-yl)ethyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-fluorotridecyl)pyrrole-2-carboxylic acid
CID 172805172
1-(3-fluorooctadecyl)pyrrole-2-carboxylic acid
CID 172701531
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
CID 114609431
2-(2-oxopyrrolidin-1-yl)ethyl 4-tert-butylbenzoate
CID 2375129
1-(3-bromododecyl)azepan-2-one
CID 57126525
1-decylpyrrole-2-carboxylic acid
CID 79103270
nonyl 2-(2-oxopyrrolidin-1-yl)acetate
CID 10778404
(2-oxopyrrolidin-1-yl)methyl octadecanoate
CID 175360179
propyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
CID 114609419
2-(2-oxopyrrolidin-1-yl)ethyl carbamate
CID 118350046

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate?
The IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate (CID 172713977) is 2-(2-oxopyrrolidin-1-yl)ethyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate.
What is the SMILES notation for 2-(2-oxopyrrolidin-1-yl)ethyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate?
The canonical SMILES for 2-(2-oxopyrrolidin-1-yl)ethyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate is CCCCCCCCCCC(F)CCn1cccc1C(=O)OCCN1CCCC1=O.
What is the InChIKey of 2-(2-oxopyrrolidin-1-yl)ethyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate?
The InChIKey is FPQLJLRLIPCTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39FN2O3/c1-2-3-4-5-6-7-8-9-12-21(25)15-18-26-16-10-13-22(26)24(29)30-20-19-27-17-11-14-23(27)28/h10,13,16,21H,2-9,11-12,14-15,17-20H2,1H3.
What are the key properties of 2-(2-oxopyrrolidin-1-yl)ethyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate?
2-(2-oxopyrrolidin-1-yl)ethyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate has a molecular weight of 422.59 g/mol, XLogP of 5.53, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidin-1-yl)ethyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate is sourced from PubChem (CID 172713977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).