3-[[(1S,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid

C13H13F2NO3 — CID 124704672

IUPAC3-[[(1S,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@H]1C[C@@H]1c1c(F)cccc1F
InChIInChI=1S/C13H13F2NO3/c14-9-2-1-3-10(15)12(9)7-6-8(7)13(19)16-5-4-11(17)18/h1-3,7-8H,4-6H2,(H,16,19)(H,17,18)/t7-,8-/m0/s1
InChIKeyCZTCJCNDORUKHM-YUMQZZPRSA-N
MW269.25 g/mol
LogP1.66
Rot. Bonds5

About 3-[[(1S,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid

3-[[(1S,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid (PubChem CID 124704672) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-[[(1S,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(1S,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
PubChem CID124704672
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name3-[[(1S,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@H]1C[C@@H]1c1c(F)cccc1F
InChIInChI=1S/C13H13F2NO3/c14-9-2-1-3-10(15)12(9)7-6-8(7)13(19)16-5-4-11(17)18/h1-3,7-8H,4-6H2,(H,16,19)(H,17,18)/t7-,8-/m0/s1
InChIKeyCZTCJCNDORUKHM-YUMQZZPRSA-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-[[(1S,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 124704689
2-(2,6-difluorophenyl)-N-[3-(methylamino)propyl]cyclopropane-1-carboxamide
CID 119431264
trans-(1R,2R)-2-(2,6-difluorophenyl)-N-[3-oxo-3-(pyridin-4-ylamino)propyl]cyclopropane-1-carboxamide
CID 95770541
N-[2-(cycloheptylamino)ethyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide
CID 119620062
3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 124704684
3-[[2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119177424
N-[2-(4-aminophenyl)ethyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119548350
trans-(1R,2R)-2-(2,6-difluorophenyl)cyclopropane-1-carboxylic acid
CID 93299333
3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 124704676
4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119352986
3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 119176944
2-(2,6-difluorophenyl)-N-[(2-hydroxycyclopentyl)methyl]cyclopropane-1-carboxamide
CID 111471310

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(1S,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid (CID 124704672) is 3-[[(1S,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(1S,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(1S,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid is O=C(O)CCNC(=O)[C@H]1C[C@@H]1c1c(F)cccc1F.
What is the InChIKey of 3-[[(1S,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid?
The InChIKey is CZTCJCNDORUKHM-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H13F2NO3/c14-9-2-1-3-10(15)12(9)7-6-8(7)13(19)16-5-4-11(17)18/h1-3,7-8H,4-6H2,(H,16,19)(H,17,18)/t7-,8-/m0/s1.
What are the key properties of 3-[[(1S,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid?
3-[[(1S,2S)-2-(2,6-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,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 124704672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).