(3S)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C17H21FN2O4 — CID 93018474

IUPAC(3S)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCC1OCCO1)[C@H]1CC(=O)N(Cc2ccccc2F)C1
InChIInChI=1S/C17H21FN2O4/c18-14-4-2-1-3-12(14)10-20-11-13(9-15(20)21)17(22)19-6-5-16-23-7-8-24-16/h1-4,13,16H,5-11H2,(H,19,22)/t13-/m0/s1
InChIKeyFLSCFOYYVRLDCD-ZDUSSCGKSA-N
MW336.36 g/mol
LogP1.05
Rot. Bonds6

About (3S)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 93018474) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is (3S)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID93018474
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name(3S)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCC1OCCO1)[C@H]1CC(=O)N(Cc2ccccc2F)C1
InChIInChI=1S/C17H21FN2O4/c18-14-4-2-1-3-12(14)10-20-11-13(9-15(20)21)17(22)19-6-5-16-23-7-8-24-16/h1-4,13,16H,5-11H2,(H,19,22)/t13-/m0/s1
InChIKeyFLSCFOYYVRLDCD-ZDUSSCGKSA-N
XLogP1.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183420
N,1-bis[2-(2-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113184221
(3S)-N-[(2-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 93017732
1-[(2-fluorophenyl)methyl]-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113183477
N-[2-(2-fluorophenyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 72936643
(3R)-1-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxopiperidine-3-carboxamide
CID 51903346
N-(2-bromophenyl)-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183492
1-[2-(2-fluorophenyl)ethyl]-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 113184203
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 51198575
N-(4-tert-butylphenyl)-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183459
N-(1,3-benzodioxol-5-yl)-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183494
methyl 2-[[1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113183484

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 93018474) is (3S)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide is O=C(NCCC1OCCO1)[C@H]1CC(=O)N(Cc2ccccc2F)C1.
What is the InChIKey of (3S)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FLSCFOYYVRLDCD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21FN2O4/c18-14-4-2-1-3-12(14)10-20-11-13(9-15(20)21)17(22)19-6-5-16-23-7-8-24-16/h1-4,13,16H,5-11H2,(H,19,22)/t13-/m0/s1.
What are the key properties of (3S)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 336.36 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 93018474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).