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

C16H17F2NO3 — CID 120678040

IUPACcis-(1R,3S)-3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)C1CC1c1ccc(F)cc1F
InChIInChI=1S/C16H17F2NO3/c17-9-2-4-11(14(18)6-9)12-7-13(12)15(20)19-10-3-1-8(5-10)16(21)22/h2,4,6,8,10,12-13H,1,3,5,7H2,(H,19,20)(H,21,22)/t8-,10+,12?,13?/m1/s1
InChIKeyCAKXXJYBWFPSIB-ZYGFEAKOSA-N
MW309.31 g/mol
LogP2.44
Rot. Bonds4

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

cis-(1R,3S)-3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120678040) has the molecular formula C16H17F2NO3 and a molecular weight of 309.31 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120678040
Molecular FormulaC16H17F2NO3
Molecular Weight309.31 g/mol
Exact Mass309.12
IUPAC Namecis-(1R,3S)-3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)C1CC1c1ccc(F)cc1F
InChIInChI=1S/C16H17F2NO3/c17-9-2-4-11(14(18)6-9)12-7-13(12)15(20)19-10-3-1-8(5-10)16(21)22/h2,4,6,8,10,12-13H,1,3,5,7H2,(H,19,20)(H,21,22)/t8-,10+,12?,13?/m1/s1
InChIKeyCAKXXJYBWFPSIB-ZYGFEAKOSA-N
XLogP2.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 125132036
cis-(1S,2R)-2-(2,4-difluorophenyl)-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropane-1-carboxamide
CID 98848072
1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702124
2-(2,4-difluorophenyl)-N-(3-methylpiperidin-4-yl)cyclopropane-1-carboxamide;hydrochloride
CID 120555147
cis-(1S,2R)-N-(cyclobutylmethyl)-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide
CID 97076812
(2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 125119691
4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 124700868
4-[[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 125148433
cis-(1S,3R)-3-[[2-(2,4-difluorophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675579
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
4-[[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 119230221

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid (CID 120678040) is cis-(1R,3S)-3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid is O=C(N[C@H]1CC[C@@H](C(=O)O)C1)C1CC1c1ccc(F)cc1F.
What is the InChIKey of cis-(1R,3S)-3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is CAKXXJYBWFPSIB-ZYGFEAKOSA-N. The full InChI is InChI=1S/C16H17F2NO3/c17-9-2-4-11(14(18)6-9)12-7-13(12)15(20)19-10-3-1-8(5-10)16(21)22/h2,4,6,8,10,12-13H,1,3,5,7H2,(H,19,20)(H,21,22)/t8-,10+,12?,13?/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120678040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).