trans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C13H13F2NO4 — CID 125154161

IUPACtrans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)NCCOc1ccc(F)c(F)c1
InChIInChI=1S/C13H13F2NO4/c14-10-2-1-7(5-11(10)15)20-4-3-16-12(17)8-6-9(8)13(18)19/h1-2,5,8-9H,3-4,6H2,(H,16,17)(H,18,19)/t8-,9-/m1/s1
InChIKeyYNAHQJNUEAROGL-RKDXNWHRSA-N
MW285.25 g/mol
LogP1.18
Rot. Bonds6

About trans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125154161) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125154161
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Nametrans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)NCCOc1ccc(F)c(F)c1
InChIInChI=1S/C13H13F2NO4/c14-10-2-1-7(5-11(10)15)20-4-3-16-12(17)8-6-9(8)13(18)19/h1-2,5,8-9H,3-4,6H2,(H,16,17)(H,18,19)/t8-,9-/m1/s1
InChIKeyYNAHQJNUEAROGL-RKDXNWHRSA-N
XLogP1.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,3R)-3-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124614733
trans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125119800
trans-(1R,2R)-2-[2-(3-methoxyphenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125150665
(2S,4S)-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120631586
N-[2-(3,4-difluorophenoxy)ethyl]piperidine-3-carboxamide
CID 119320549
cis-(1R,2S)-2-[2-(4-bromophenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 167806687
2-(3,4-difluorophenoxy)-N-(2-phenoxyethyl)acetamide
CID 35057390
2-[2-(2,4-difluorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115165431
1-N-(3,4-difluorophenyl)-2-N-(2-methoxyethyl)cyclopropane-1,2-dicarboxamide
CID 109133083
2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974527
N-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide
CID 112976355
(3S)-3-N-[2-(3,4-difluorophenoxy)ethyl]piperidine-1,3-dicarboxamide
CID 95614768

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 125154161) is trans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1C(=O)NCCOc1ccc(F)c(F)c1.
What is the InChIKey of trans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is YNAHQJNUEAROGL-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H13F2NO4/c14-10-2-1-7(5-11(10)15)20-4-3-16-12(17)8-6-9(8)13(18)19/h1-2,5,8-9H,3-4,6H2,(H,16,17)(H,18,19)/t8-,9-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 285.25 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125154161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).