4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid

C14H15F2NO3 — CID 119352986

IUPAC4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C1CC1c1ccc(F)c(F)c1
InChIInChI=1S/C14H15F2NO3/c15-11-4-3-8(6-12(11)16)9-7-10(9)14(20)17-5-1-2-13(18)19/h3-4,6,9-10H,1-2,5,7H2,(H,17,20)(H,18,19)
InChIKeyJNANNLKXKKWEJY-UHFFFAOYSA-N
MW283.27 g/mol
LogP2.05
Rot. Bonds6

About 4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid

4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid (PubChem CID 119352986) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is 4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid
PubChem CID119352986
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Name4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C1CC1c1ccc(F)c(F)c1
InChIInChI=1S/C14H15F2NO3/c15-11-4-3-8(6-12(11)16)9-7-10(9)14(20)17-5-1-2-13(18)19/h3-4,6,9-10H,1-2,5,7H2,(H,17,20)(H,18,19)
InChIKeyJNANNLKXKKWEJY-UHFFFAOYSA-N
XLogP2.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-difluorophenyl)-N-[3-(methylamino)propyl]cyclopropane-1-carboxamide
CID 119433012
2-(3,4-difluorophenyl)-N-[2-(methylamino)ethyl]cyclopropane-1-carboxamide
CID 119503198
4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 124700868
3-[[2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119177424
3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 124704684
7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid
CID 119227407
6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]hexanoic acid
CID 119219981
7-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]heptanoic acid
CID 119227195
2-(3,4-difluorophenyl)-N-[2-(methylamino)propyl]cyclopropane-1-carboxamide
CID 120831797
3-[[(1S,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 124704672
2-(3,4-difluorophenyl)-N-[2-(methylamino)propyl]cyclopropane-1-carboxamide;hydrochloride
CID 120831796
N-(3-amino-2-methylpropyl)-2-(3,4-difluorophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119997140

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid (CID 119352986) is 4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)C1CC1c1ccc(F)c(F)c1.
What is the InChIKey of 4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid?
The InChIKey is JNANNLKXKKWEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3/c15-11-4-3-8(6-12(11)16)9-7-10(9)14(20)17-5-1-2-13(18)19/h3-4,6,9-10H,1-2,5,7H2,(H,17,20)(H,18,19).
What are the key properties of 4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid?
4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid has a molecular weight of 283.27 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 119352986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).