2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid

C15H18ClNO4 — CID 120974426

IUPAC2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)C1CCC1C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-17(14(18)12-6-7-13(12)15(19)20)8-9-21-11-4-2-10(16)3-5-11/h2-5,12-13H,6-9H2,1H3,(H,19,20)
InChIKeyOPVAAYFSSDJQRR-UHFFFAOYSA-N
MW311.76 g/mol
LogP2.29
Rot. Bonds6

About 2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid

2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120974426) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120974426
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)C1CCC1C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-17(14(18)12-6-7-13(12)15(19)20)8-9-21-11-4-2-10(16)3-5-11/h2-5,12-13H,6-9H2,1H3,(H,19,20)
InChIKeyOPVAAYFSSDJQRR-UHFFFAOYSA-N
XLogP2.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60952702
N-[2-(4-chlorophenoxy)ethyl]-N,4-dimethylpiperidine-2-carboxamide
CID 114423293
2-[2-(4-bromophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60952814
4-[2-(4-chlorophenoxy)ethyl-methylamino]oxolane-3-carboxylic acid
CID 66235220
2-[2-(2-methoxyphenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975195
N-[2-(4-chlorophenoxy)ethyl]-4-methoxy-N-methylpyrrolidine-2-carboxamide
CID 61214201
1-(benzenesulfonyl)-N-[2-(4-chlorophenoxy)ethyl]-N-methylpiperidine-4-carboxamide
CID 27795592
1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909016
2-bromo-N-[2-(4-chlorophenoxy)ethyl]-N,2-dimethylpropanamide
CID 115649486
N,4-dimethyl-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide
CID 63714789
N-[2-(4-bromophenoxy)ethyl]-N-methylcyclopropanecarboxamide
CID 60629010
4-chloro-N-[2-(4-chlorophenoxy)ethyl]-N-methylbutanamide
CID 63307950

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid (CID 120974426) is 2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid is CN(CCOc1ccc(Cl)cc1)C(=O)C1CCC1C(=O)O.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is OPVAAYFSSDJQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-17(14(18)12-6-7-13(12)15(19)20)8-9-21-11-4-2-10(16)3-5-11/h2-5,12-13H,6-9H2,1H3,(H,19,20).
What are the key properties of 2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid?
2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 311.76 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120974426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).