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

C13H13F2NO3 — CID 114091643

IUPACcis-(1S,3R)-3-[(2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(=O)Nc2ccc(F)cc2F)C1
InChIInChI=1S/C13H13F2NO3/c14-9-3-4-11(10(15)6-9)16-12(17)7-1-2-8(5-7)13(18)19/h3-4,6-8H,1-2,5H2,(H,16,17)(H,18,19)/t7-,8+/m1/s1
InChIKeyNXOFVEYKIQUVJP-SFYZADRCSA-N
MW269.25 g/mol
LogP2.40
Rot. Bonds3

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

cis-(1S,3R)-3-[(2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 114091643) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID114091643
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Namecis-(1S,3R)-3-[(2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(=O)Nc2ccc(F)cc2F)C1
InChIInChI=1S/C13H13F2NO3/c14-9-3-4-11(10(15)6-9)16-12(17)7-1-2-8(5-7)13(18)19/h3-4,6-8H,1-2,5H2,(H,16,17)(H,18,19)/t7-,8+/m1/s1
InChIKeyNXOFVEYKIQUVJP-SFYZADRCSA-N
XLogP2.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,4-N-bis(2,4-difluorophenyl)cyclohexane-1,4-dicarboxamide
CID 26722049
N-(2,4-difluorophenyl)-4-(methylamino)cyclohexane-1-carboxamide
CID 115150615
3-[(5-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782434
3-amino-N-(2,4-difluorophenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119673269
1-N,2-N-bis(2,4-difluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109144111
3-[(5-carbamoyl-2-fluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550192
1-N,3-N-bis(4-chloro-2-fluorophenyl)cyclohexane-1,3-dicarboxamide
CID 60594428
1-[(2,4-difluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16770140
3-[(2,5-difluorophenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103550760
4-N-(2,4-difluorophenyl)-1-N-(2-phenylethyl)cyclohexane-1,4-dicarboxamide
CID 109149008
3-[(5-chloro-2-hydroxyphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 56951740
3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783171

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid (CID 114091643) is cis-(1S,3R)-3-[(2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1CC[C@@H](C(=O)Nc2ccc(F)cc2F)C1.
What is the InChIKey of cis-(1S,3R)-3-[(2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is NXOFVEYKIQUVJP-SFYZADRCSA-N. The full InChI is InChI=1S/C13H13F2NO3/c14-9-3-4-11(10(15)6-9)16-12(17)7-1-2-8(5-7)13(18)19/h3-4,6-8H,1-2,5H2,(H,16,17)(H,18,19)/t7-,8+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[(2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[(2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 269.25 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114091643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).