trans-(1S,2S)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid

C11H9F2NO3 — CID 7100101

IUPACtrans-(1S,2S)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C11H9F2NO3/c12-5-1-6(13)3-7(2-5)14-10(15)8-4-9(8)11(16)17/h1-3,8-9H,4H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1
InChIKeyFDIYXAWZVLZPIH-IUCAKERBSA-N
MW241.19 g/mol
LogP1.62
Rot. Bonds3

About trans-(1S,2S)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 7100101) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID7100101
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Nametrans-(1S,2S)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C11H9F2NO3/c12-5-1-6(13)3-7(2-5)14-10(15)8-4-9(8)11(16)17/h1-3,8-9H,4H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1
InChIKeyFDIYXAWZVLZPIH-IUCAKERBSA-N
XLogP1.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,2R)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 7100099
3-[(3,5-difluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63783799
2-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 107571616
2-[(3,5-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270376
(1S,6R)-6-[(3-chloro-5-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107363761
trans-(1R,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 7100103
cis-(1R,2S)-2-(pyridin-4-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 93346846
2-[[4-(carbamoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54868238
2-[(4-fluoro-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 114837407
4-methyl-2-[(2,4,5-trifluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114390949
cis-(1S,2R)-2-[(3-hydroxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 11877929
4-ethyl-2-[(4-fluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114511373

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 7100101) is trans-(1S,2S)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1C(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of trans-(1S,2S)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is FDIYXAWZVLZPIH-IUCAKERBSA-N. The full InChI is InChI=1S/C11H9F2NO3/c12-5-1-6(13)3-7(2-5)14-10(15)8-4-9(8)11(16)17/h1-3,8-9H,4H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 241.19 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(3,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 7100101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).