ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate

C13H16ClNO2 — CID 55067667

IUPACethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Cl)CCC1
InChIInChI=1S/C13H16ClNO2/c1-2-17-12(16)13(8-5-9-13)15-11-7-4-3-6-10(11)14/h3-4,6-7,15H,2,5,8-9H2,1H3
InChIKeyAAJGKJSWTBTMST-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.24
Rot. Bonds4

About ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate

ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate (PubChem CID 55067667) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate
PubChem CID55067667
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Nameethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Cl)CCC1
InChIInChI=1S/C13H16ClNO2/c1-2-17-12(16)13(8-5-9-13)15-11-7-4-3-6-10(11)14/h3-4,6-7,15H,2,5,8-9H2,1H3
InChIKeyAAJGKJSWTBTMST-UHFFFAOYSA-N
XLogP3.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(2-chloroanilino)cyclopropane-1-carboxylate
CID 103439478
ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate
CID 62389465
ethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate
CID 106872998
ethyl 4-(2-bromoanilino)oxepane-4-carboxylate
CID 65079402
1-(2-chloroanilino)cycloheptane-1-carboxamide
CID 54892250
1-(2-chloroanilino)cyclooctane-1-carboxamide
CID 54892443
ethyl 1-(2-chloroanilino)-2-methoxycyclohexane-1-carboxylate
CID 106872999
ethyl 3-(2-bromoanilino)thiane-3-carboxylate
CID 62873122
ethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate
CID 64754954
1-(2-chloroanilino)cycloheptane-1-carboxylic acid
CID 60990839
ethyl 1-(2-chloroanilino)-2,4,4-trimethylcyclopentane-1-carboxylate
CID 106663329
ethyl 1-(4-methylanilino)cyclopentane-1-carboxylate
CID 54889893

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate (CID 55067667) is ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate is CCOC(=O)C1(Nc2ccccc2Cl)CCC1.
What is the InChIKey of ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate?
The InChIKey is AAJGKJSWTBTMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-2-17-12(16)13(8-5-9-13)15-11-7-4-3-6-10(11)14/h3-4,6-7,15H,2,5,8-9H2,1H3.
What are the key properties of ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate?
ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate has a molecular weight of 253.73 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate is sourced from PubChem (CID 55067667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).