(3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid

C16H17F2NO3 — CID 125132387

IUPAC(3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)[C@H]2C[C@H]2c2ccc(F)cc2F)C1
InChIInChI=1S/C16H17F2NO3/c1-16(15(21)22)4-5-19(8-16)14(20)12-7-11(12)10-3-2-9(17)6-13(10)18/h2-3,6,11-12H,4-5,7-8H2,1H3,(H,21,22)/t11-,12-,16-/m0/s1
InChIKeyCRVSCPBXJQHLSB-MKBNYLNASA-N
MW309.31 g/mol
LogP2.39
Rot. Bonds3

About (3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 125132387) has the molecular formula C16H17F2NO3 and a molecular weight of 309.31 g/mol. Its IUPAC name is (3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID125132387
Molecular FormulaC16H17F2NO3
Molecular Weight309.31 g/mol
Exact Mass309.12
IUPAC Name(3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)[C@H]2C[C@H]2c2ccc(F)cc2F)C1
InChIInChI=1S/C16H17F2NO3/c1-16(15(21)22)4-5-19(8-16)14(20)12-7-11(12)10-3-2-9(17)6-13(10)18/h2-3,6,11-12H,4-5,7-8H2,1H3,(H,21,22)/t11-,12-,16-/m0/s1
InChIKeyCRVSCPBXJQHLSB-MKBNYLNASA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257216
1-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256820
(3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695295
1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702124
1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529406
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone;hydrochloride
CID 120659754
1-[2-(2,4-difluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146582
[2-(2,4-difluorophenyl)cyclopropyl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572434
1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122012282
1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63142723
(2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 125119691
1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 79767001

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 125132387) is (3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(C(=O)[C@H]2C[C@H]2c2ccc(F)cc2F)C1.
What is the InChIKey of (3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is CRVSCPBXJQHLSB-MKBNYLNASA-N. The full InChI is InChI=1S/C16H17F2NO3/c1-16(15(21)22)4-5-19(8-16)14(20)12-7-11(12)10-3-2-9(17)6-13(10)18/h2-3,6,11-12H,4-5,7-8H2,1H3,(H,21,22)/t11-,12-,16-/m0/s1.
What are the key properties of (3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125132387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).