1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C15H16F2N2O5 — CID 122092916

IUPAC1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1c(F)cc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1F
InChIInChI=1S/C15H16F2N2O5/c1-15(13(21)22)3-4-19(7-15)14(23)18-8-5-9(16)11(10(17)6-8)12(20)24-2/h5-6H,3-4,7H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyHLYALORWVSFMOD-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.08
Rot. Bonds3

About 1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122092916) has the molecular formula C15H16F2N2O5 and a molecular weight of 342.30 g/mol. Its IUPAC name is 1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122092916
Molecular FormulaC15H16F2N2O5
Molecular Weight342.30 g/mol
Exact Mass342.10
IUPAC Name1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1c(F)cc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1F
InChIInChI=1S/C15H16F2N2O5/c1-15(13(21)22)3-4-19(7-15)14(23)18-8-5-9(16)11(10(17)6-8)12(20)24-2/h5-6H,3-4,7H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyHLYALORWVSFMOD-UHFFFAOYSA-N
XLogP2.08
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149656
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085936
1-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076162
1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122078627
1-[(4-tert-butylsulfanyl-3-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122094719
1-[(2-methoxy-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093310
1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122088694
1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63124130
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206
1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091025
1-[(2-bromo-4,6-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149175

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122092916) is 1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is COC(=O)c1c(F)cc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1F.
What is the InChIKey of 1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is HLYALORWVSFMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O5/c1-15(13(21)22)3-4-19(7-15)14(23)18-8-5-9(16)11(10(17)6-8)12(20)24-2/h5-6H,3-4,7H2,1-2H3,(H,18,23)(H,21,22).
What are the key properties of 1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 342.30 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122092916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).