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

C17H19F2NO3 — CID 125132036

IUPAC4-[[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)[C@@H]2C[C@@H]2c2cccc(F)c2F)CC1
InChIInChI=1S/C17H19F2NO3/c18-14-3-1-2-11(15(14)19)12-8-13(12)16(21)20-10-6-4-9(5-7-10)17(22)23/h1-3,9-10,12-13H,4-8H2,(H,20,21)(H,22,23)/t9?,10?,12-,13-/m1/s1
InChIKeyDACQROGYFOGPEB-IOCWDNCASA-N
MW323.34 g/mol
LogP2.83
Rot. Bonds4

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

4-[[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 125132036) has the molecular formula C17H19F2NO3 and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-[[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID125132036
Molecular FormulaC17H19F2NO3
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Name4-[[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)[C@@H]2C[C@@H]2c2cccc(F)c2F)CC1
InChIInChI=1S/C17H19F2NO3/c18-14-3-1-2-11(15(14)19)12-8-13(12)16(21)20-10-6-4-9(5-7-10)17(22)23/h1-3,9-10,12-13H,4-8H2,(H,20,21)(H,22,23)/t9?,10?,12-,13-/m1/s1
InChIKeyDACQROGYFOGPEB-IOCWDNCASA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid (CID 125132036) is 4-[[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)[C@@H]2C[C@@H]2c2cccc(F)c2F)CC1.
What is the InChIKey of 4-[[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is DACQROGYFOGPEB-IOCWDNCASA-N. The full InChI is InChI=1S/C17H19F2NO3/c18-14-3-1-2-11(15(14)19)12-8-13(12)16(21)20-10-6-4-9(5-7-10)17(22)23/h1-3,9-10,12-13H,4-8H2,(H,20,21)(H,22,23)/t9?,10?,12-,13-/m1/s1.
What are the key properties of 4-[[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 323.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 125132036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).