trans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid

C13H13F2NO3 — CID 124834541

IUPACtrans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H]1C[C@H]1C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C13H13F2NO3/c1-6(8-3-2-7(14)4-11(8)15)16-12(17)9-5-10(9)13(18)19/h2-4,6,9-10H,5H2,1H3,(H,16,17)(H,18,19)/t6-,9+,10+/m0/s1
InChIKeyMYTQWKDUGYLFGF-WQGWLQIFSA-N
MW269.25 g/mol
LogP1.86
Rot. Bonds4

About trans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 124834541) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID124834541
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Nametrans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H]1C[C@H]1C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C13H13F2NO3/c1-6(8-3-2-7(14)4-11(8)15)16-12(17)9-5-10(9)13(18)19/h2-4,6,9-10H,5H2,1H3,(H,16,17)(H,18,19)/t6-,9+,10+/m0/s1
InChIKeyMYTQWKDUGYLFGF-WQGWLQIFSA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze trans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

(2R,3S)-N-[1-(2,4-difluorophenyl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120918983
(2R,4S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 93266684
2-[1-(2,5-dimethylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54868401
2-[1-(2,4-difluorophenyl)butylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977047
3-amino-N-[1-(2,4-difluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 63043413
N-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 78982251
N-[1-(2,4-difluorophenyl)ethyl]-2-oxopropanamide
CID 70339940
4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496981
trans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 93366725
N-[1-(2,4-difluorophenyl)ethyl]-2,4-difluorobenzamide
CID 51150419
4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992980
N-[1-(2,4-difluorophenyl)ethyl]-2,2,3,3-tetrafluoropropanamide
CID 103732061

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 124834541) is trans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is C[C@H](NC(=O)[C@@H]1C[C@H]1C(=O)O)c1ccc(F)cc1F.
What is the InChIKey of trans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is MYTQWKDUGYLFGF-WQGWLQIFSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-6(8-3-2-7(14)4-11(8)15)16-12(17)9-5-10(9)13(18)19/h2-4,6,9-10H,5H2,1H3,(H,16,17)(H,18,19)/t6-,9+,10+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 269.25 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124834541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).