ethyl 1-(2-chloroanilino)-2,4,4-trimethylcyclopentane-1-carboxylate

C17H24ClNO2 — CID 106663329

IUPACethyl 1-(2-chloroanilino)-2,4,4-trimethylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Cl)CC(C)(C)CC1C
InChIInChI=1S/C17H24ClNO2/c1-5-21-15(20)17(11-16(3,4)10-12(17)2)19-14-9-7-6-8-13(14)18/h6-9,12,19H,5,10-11H2,1-4H3
InChIKeyYDJQYRBIINBFBW-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.51
Rot. Bonds4

About ethyl 1-(2-chloroanilino)-2,4,4-trimethylcyclopentane-1-carboxylate

ethyl 1-(2-chloroanilino)-2,4,4-trimethylcyclopentane-1-carboxylate (PubChem CID 106663329) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is ethyl 1-(2-chloroanilino)-2,4,4-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloroanilino)-2,4,4-trimethylcyclopentane-1-carboxylate
PubChem CID106663329
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Nameethyl 1-(2-chloroanilino)-2,4,4-trimethylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Cl)CC(C)(C)CC1C
InChIInChI=1S/C17H24ClNO2/c1-5-21-15(20)17(11-16(3,4)10-12(17)2)19-14-9-7-6-8-13(14)18/h6-9,12,19H,5,10-11H2,1-4H3
InChIKeyYDJQYRBIINBFBW-UHFFFAOYSA-N
XLogP4.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,4,4-trimethyl-1-(2-methylanilino)cyclopentane-1-carboxylate
CID 106663327
ethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate
CID 64754954
ethyl 1-(2-chloroanilino)cyclopropane-1-carboxylate
CID 103439478
ethyl 1-(2-chloroanilino)-2-methoxycyclohexane-1-carboxylate
CID 106872999
ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate
CID 55067667
ethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate
CID 106872998
1-(2-chloroanilino)-2-methylcyclopentane-1-carboxamide
CID 65045384
ethyl 4-(2-bromoanilino)-3-methylpiperidine-4-carboxylate
CID 114500563
diethyl 2-(2-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 12641252
ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate
CID 103563478
ethyl 2,4,4-trimethyl-1-(propylamino)cyclohexane-1-carboxylate
CID 81320996
ethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365414

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloroanilino)-2,4,4-trimethylcyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(2-chloroanilino)-2,4,4-trimethylcyclopentane-1-carboxylate (CID 106663329) is ethyl 1-(2-chloroanilino)-2,4,4-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloroanilino)-2,4,4-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-chloroanilino)-2,4,4-trimethylcyclopentane-1-carboxylate is CCOC(=O)C1(Nc2ccccc2Cl)CC(C)(C)CC1C.
What is the InChIKey of ethyl 1-(2-chloroanilino)-2,4,4-trimethylcyclopentane-1-carboxylate?
The InChIKey is YDJQYRBIINBFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-5-21-15(20)17(11-16(3,4)10-12(17)2)19-14-9-7-6-8-13(14)18/h6-9,12,19H,5,10-11H2,1-4H3.
What are the key properties of ethyl 1-(2-chloroanilino)-2,4,4-trimethylcyclopentane-1-carboxylate?
ethyl 1-(2-chloroanilino)-2,4,4-trimethylcyclopentane-1-carboxylate has a molecular weight of 309.84 g/mol, XLogP of 4.51, 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)-2,4,4-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 106663329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).