3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid

C13H13F2NO3 — CID 124704684

IUPAC3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@H]1C[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C13H13F2NO3/c14-7-1-2-11(15)9(5-7)8-6-10(8)13(19)16-4-3-12(17)18/h1-2,5,8,10H,3-4,6H2,(H,16,19)(H,17,18)/t8-,10-/m0/s1
InChIKeyZVYHNMUYPVMRBE-WPRPVWTQSA-N
MW269.25 g/mol
LogP1.66
Rot. Bonds5

About 3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid

3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid (PubChem CID 124704684) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
PubChem CID124704684
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@H]1C[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C13H13F2NO3/c14-7-1-2-11(15)9(5-7)8-6-10(8)13(19)16-4-3-12(17)18/h1-2,5,8,10H,3-4,6H2,(H,16,19)(H,17,18)/t8-,10-/m0/s1
InChIKeyZVYHNMUYPVMRBE-WPRPVWTQSA-N
XLogP1.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119177424
4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 124700868
trans-(1R,2R)-2-(2,5-difluorophenyl)-N-(2-sulfamoylethyl)cyclopropane-1-carboxamide
CID 95782949
3-[[(1S,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 124704689
cis-(1S,2R)-N-(cyclobutylmethyl)-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide
CID 97076783
3-[[(1S,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 124704672
trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888164
cis-(1S,2R)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888162
2-(2,5-difluorophenyl)-N-[(1-hydroxycyclobutyl)methyl]cyclopropane-1-carboxamide
CID 111539652
4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119352986
2-(2,5-difluorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide
CID 120947077
2-(2,5-difluorophenyl)-N-[2-(2-methylpyrrolidin-1-yl)ethyl]cyclopropane-1-carboxamide
CID 75494414

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid (CID 124704684) is 3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid is O=C(O)CCNC(=O)[C@H]1C[C@H]1c1cc(F)ccc1F.
What is the InChIKey of 3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid?
The InChIKey is ZVYHNMUYPVMRBE-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H13F2NO3/c14-7-1-2-11(15)9(5-7)8-6-10(8)13(19)16-4-3-12(17)18/h1-2,5,8,10H,3-4,6H2,(H,16,19)(H,17,18)/t8-,10-/m0/s1.
What are the key properties of 3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid?
3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid has a molecular weight of 269.25 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 124704684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).