1-[1-(3-fluoro-5-methoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid

C16H21FN2O4 — CID 122017056

IUPAC1-[1-(3-fluoro-5-methoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(F)cc(CC(C)NC(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C16H21FN2O4/c1-10(5-11-6-13(17)8-14(7-11)23-2)18-16(22)19-4-3-12(9-19)15(20)21/h6-8,10,12H,3-5,9H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyKKEOSKOHOHCPFM-UHFFFAOYSA-N
MW324.35 g/mol
LogP1.88
Rot. Bonds5

About 1-[1-(3-fluoro-5-methoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[1-(3-fluoro-5-methoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122017056) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is 1-[1-(3-fluoro-5-methoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-fluoro-5-methoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122017056
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Name1-[1-(3-fluoro-5-methoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(F)cc(CC(C)NC(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C16H21FN2O4/c1-10(5-11-6-13(17)8-14(7-11)23-2)18-16(22)19-4-3-12(9-19)15(20)21/h6-8,10,12H,3-5,9H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyKKEOSKOHOHCPFM-UHFFFAOYSA-N
XLogP1.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-methoxyphenyl)propan-2-yl]-4-(2,4,6-trifluorobenzoyl)piperidine-1-carboxamide
CID 86953536
1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032946
1-[1-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 66196818
1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032599
1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002189
4-(1-hydroxyethyl)-N-[1-(3-methoxyphenyl)propan-2-yl]piperidine-1-carboxamide
CID 111438806
1-[[2-(3,5-difluorophenoxy)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122013884
4-(hydroxymethyl)-N-[1-(3-methoxyphenyl)propan-2-yl]piperidine-1-carboxamide
CID 111122302
N-[(2S)-1-(3,5-dimethylphenyl)propan-2-yl]-4-methoxypiperidine-1-carboxamide
CID 95975963
1-[(1-methoxy-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122004823
1-[1-(3-bromo-5-fluorophenyl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122010767
1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002832

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoro-5-methoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3-fluoro-5-methoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122017056) is 1-[1-(3-fluoro-5-methoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3-fluoro-5-methoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3-fluoro-5-methoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid is COc1cc(F)cc(CC(C)NC(=O)N2CCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[1-(3-fluoro-5-methoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KKEOSKOHOHCPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-10(5-11-6-13(17)8-14(7-11)23-2)18-16(22)19-4-3-12(9-19)15(20)21/h6-8,10,12H,3-5,9H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 1-[1-(3-fluoro-5-methoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[1-(3-fluoro-5-methoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 324.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-5-methoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122017056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).