1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C16H19FN2O3 — CID 122012282

IUPAC1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)N[C@@H]2C[C@H]2c2cccc(F)c2)C1
InChIInChI=1S/C16H19FN2O3/c1-16(14(20)21)5-6-19(9-16)15(22)18-13-8-12(13)10-3-2-4-11(17)7-10/h2-4,7,12-13H,5-6,8-9H2,1H3,(H,18,22)(H,20,21)/t12-,13+,16?/m0/s1
InChIKeyFRDHQNMUGUBLJR-FTLRAWMYSA-N
MW306.34 g/mol
LogP2.19
Rot. Bonds3

About 1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122012282) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is 1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122012282
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)N[C@@H]2C[C@H]2c2cccc(F)c2)C1
InChIInChI=1S/C16H19FN2O3/c1-16(14(20)21)5-6-19(9-16)15(22)18-13-8-12(13)10-3-2-4-11(17)7-10/h2-4,7,12-13H,5-6,8-9H2,1H3,(H,18,22)(H,20,21)/t12-,13+,16?/m0/s1
InChIKeyFRDHQNMUGUBLJR-FTLRAWMYSA-N
XLogP2.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-[[2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylate
CID 84588477
3-methyl-1-[[(1R,2S)-2-naphthalen-1-ylcyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122012776
1-[[2-(3-fluorophenyl)cyclopropyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123706
1-[[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 129380118
3-methyl-1-[(2-phenyloxolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122004919
1-N-[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]piperidine-1,4-dicarboxamide
CID 95588991
1-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122014226
(3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125132387
N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 97011138
6-fluoro-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
CID 44583234
6-fluoro-N-(2-phenylcyclopropyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
CID 75051608
(2S)-2-(4-chlorophenyl)-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]morpholine-4-carboxamide
CID 100850236

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122012282) is 1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)N[C@@H]2C[C@H]2c2cccc(F)c2)C1.
What is the InChIKey of 1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FRDHQNMUGUBLJR-FTLRAWMYSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-16(14(20)21)5-6-19(9-16)15(22)18-13-8-12(13)10-3-2-4-11(17)7-10/h2-4,7,12-13H,5-6,8-9H2,1H3,(H,18,22)(H,20,21)/t12-,13+,16?/m0/s1.
What are the key properties of 1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122012282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).