(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide

C18H17FN2O3 — CID 51694842

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCC[C@H]1c1cccc(F)c1
InChIInChI=1S/C18H17FN2O3/c19-13-4-1-3-12(9-13)15-5-2-8-21(15)18(22)20-14-6-7-16-17(10-14)24-11-23-16/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,20,22)/t15-/m0/s1
InChIKeyYMKKSZGCYCNQJB-HNNXBMFYSA-N
MW328.34 g/mol
LogP3.92
Rot. Bonds2

About (2S)-N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide (PubChem CID 51694842) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
PubChem CID51694842
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCC[C@H]1c1cccc(F)c1
InChIInChI=1S/C18H17FN2O3/c19-13-4-1-3-12(9-13)15-5-2-8-21(15)18(22)20-14-6-7-16-17(10-14)24-11-23-16/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,20,22)/t15-/m0/s1
InChIKeyYMKKSZGCYCNQJB-HNNXBMFYSA-N
XLogP3.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethylphenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 50746912
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-[(3-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070977
methyl N-[3-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]phenyl]carbamate
CID 87035285
N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide
CID 50945546
2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide
CID 126777607
(2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076892
(2R)-N-(4-ethoxyphenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51855796
(2R)-N-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51856636
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856304
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070959
N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070960
N-(1,3-benzodioxol-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 50946008

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide (CID 51694842) is (2S)-N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide is O=C(Nc1ccc2c(c1)OCO2)N1CCC[C@H]1c1cccc(F)c1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide?
The InChIKey is YMKKSZGCYCNQJB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17FN2O3/c19-13-4-1-3-12(9-13)15-5-2-8-21(15)18(22)20-14-6-7-16-17(10-14)24-11-23-16/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,20,22)/t15-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide has a molecular weight of 328.34 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 51694842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).