cis-(1R,3S)-3-[2-(4-fluorophenoxy)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H18FNO4 — CID 122065289

IUPACcis-(1R,3S)-3-[2-(4-fluorophenoxy)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCCOc1ccc(F)cc1
InChIInChI=1S/C15H18FNO4/c1-15(2)11(12(15)14(19)20)13(18)17-7-8-21-10-5-3-9(16)4-6-10/h3-6,11-12H,7-8H2,1-2H3,(H,17,18)(H,19,20)/t11-,12+/m1/s1
InChIKeyBJOXEFBUINBRFF-NEPJUHHUSA-N
MW295.31 g/mol
LogP1.68
Rot. Bonds6

About cis-(1R,3S)-3-[2-(4-fluorophenoxy)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[2-(4-fluorophenoxy)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122065289) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is cis-(1R,3S)-3-[2-(4-fluorophenoxy)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[2-(4-fluorophenoxy)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122065289
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Namecis-(1R,3S)-3-[2-(4-fluorophenoxy)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCCOc1ccc(F)cc1
InChIInChI=1S/C15H18FNO4/c1-15(2)11(12(15)14(19)20)13(18)17-7-8-21-10-5-3-9(16)4-6-10/h3-6,11-12H,7-8H2,1-2H3,(H,17,18)(H,19,20)/t11-,12+/m1/s1
InChIKeyBJOXEFBUINBRFF-NEPJUHHUSA-N
XLogP1.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-(1R,3S)-3-[2-(4-fluorophenoxy)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-[2-(4-fluorophenoxy)ethyl]propanamide
CID 82679348
3-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835820
cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066120
3-amino-N-[2-(4-fluorophenoxy)ethyl]propanamide;hydrochloride
CID 119287036
4-fluoro-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 7761255
1-(2,2-dimethylpropanoyl)-N-[2-(4-fluorophenoxy)ethyl]piperidine-4-carboxamide
CID 37361348
N-[4-[2-(4-fluorophenoxy)ethylcarbamoylamino]phenyl]acetamide
CID 52595243
N-[2-(4-ethoxyphenoxy)ethyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 18164688
3-(4-fluorophenoxy)-N-(2-methoxyethyl)propanamide
CID 110678607
2-(1-adamantyl)-N-[2-(4-fluorophenoxy)ethyl]acetamide
CID 17381712
2-amino-N-[2-(4-fluorophenoxy)ethyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120787041
N-[3-(4-fluorophenoxy)propyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 123350539

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[2-(4-fluorophenoxy)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[2-(4-fluorophenoxy)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122065289) is cis-(1R,3S)-3-[2-(4-fluorophenoxy)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[2-(4-fluorophenoxy)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[2-(4-fluorophenoxy)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCCOc1ccc(F)cc1.
What is the InChIKey of cis-(1R,3S)-3-[2-(4-fluorophenoxy)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is BJOXEFBUINBRFF-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-15(2)11(12(15)14(19)20)13(18)17-7-8-21-10-5-3-9(16)4-6-10/h3-6,11-12H,7-8H2,1-2H3,(H,17,18)(H,19,20)/t11-,12+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[2-(4-fluorophenoxy)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[2-(4-fluorophenoxy)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 295.31 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[2-(4-fluorophenoxy)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).