4-[[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid

C15H17F2NO3 — CID 124687540

IUPAC4-[[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)[C@H]1C[C@@H]1c1cccc(F)c1F
InChIInChI=1S/C15H17F2NO3/c1-18(7-3-6-13(19)20)15(21)11-8-10(11)9-4-2-5-12(16)14(9)17/h2,4-5,10-11H,3,6-8H2,1H3,(H,19,20)/t10-,11+/m1/s1
InChIKeyBUGAAOWVADKBFY-MNOVXSKESA-N
MW297.30 g/mol
LogP2.39
Rot. Bonds6

About 4-[[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid

4-[[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid (PubChem CID 124687540) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
PubChem CID124687540
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name4-[[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)[C@H]1C[C@@H]1c1cccc(F)c1F
InChIInChI=1S/C15H17F2NO3/c1-18(7-3-6-13(19)20)15(21)11-8-10(11)9-4-2-5-12(16)14(9)17/h2,4-5,10-11H,3,6-8H2,1H3,(H,19,20)/t10-,11+/m1/s1
InChIKeyBUGAAOWVADKBFY-MNOVXSKESA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid (CID 124687540) is 4-[[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)[C@H]1C[C@@H]1c1cccc(F)c1F.
What is the InChIKey of 4-[[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid?
The InChIKey is BUGAAOWVADKBFY-MNOVXSKESA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-18(7-3-6-13(19)20)15(21)11-8-10(11)9-4-2-5-12(16)14(9)17/h2,4-5,10-11H,3,6-8H2,1H3,(H,19,20)/t10-,11+/m1/s1.
What are the key properties of 4-[[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid?
4-[[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid has a molecular weight of 297.30 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 124687540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).