ethyl 2,4,4-trimethyl-1-(2-methylanilino)cyclopentane-1-carboxylate

C18H27NO2 — CID 106663327

IUPACethyl 2,4,4-trimethyl-1-(2-methylanilino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2C)CC(C)(C)CC1C
InChIInChI=1S/C18H27NO2/c1-6-21-16(20)18(12-17(4,5)11-14(18)3)19-15-10-8-7-9-13(15)2/h7-10,14,19H,6,11-12H2,1-5H3
InChIKeyCRTBTWMEDLQRHB-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.16
Rot. Bonds4

About ethyl 2,4,4-trimethyl-1-(2-methylanilino)cyclopentane-1-carboxylate

ethyl 2,4,4-trimethyl-1-(2-methylanilino)cyclopentane-1-carboxylate (PubChem CID 106663327) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is ethyl 2,4,4-trimethyl-1-(2-methylanilino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,4,4-trimethyl-1-(2-methylanilino)cyclopentane-1-carboxylate
PubChem CID106663327
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameethyl 2,4,4-trimethyl-1-(2-methylanilino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2C)CC(C)(C)CC1C
InChIInChI=1S/C18H27NO2/c1-6-21-16(20)18(12-17(4,5)11-14(18)3)19-15-10-8-7-9-13(15)2/h7-10,14,19H,6,11-12H2,1-5H3
InChIKeyCRTBTWMEDLQRHB-UHFFFAOYSA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,4-trimethyl-1-(2-methylanilino)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 2,4,4-trimethyl-1-(2-methylanilino)cyclopentane-1-carboxylate (CID 106663327) is ethyl 2,4,4-trimethyl-1-(2-methylanilino)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2,4,4-trimethyl-1-(2-methylanilino)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2,4,4-trimethyl-1-(2-methylanilino)cyclopentane-1-carboxylate is CCOC(=O)C1(Nc2ccccc2C)CC(C)(C)CC1C.
What is the InChIKey of ethyl 2,4,4-trimethyl-1-(2-methylanilino)cyclopentane-1-carboxylate?
The InChIKey is CRTBTWMEDLQRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-6-21-16(20)18(12-17(4,5)11-14(18)3)19-15-10-8-7-9-13(15)2/h7-10,14,19H,6,11-12H2,1-5H3.
What are the key properties of ethyl 2,4,4-trimethyl-1-(2-methylanilino)cyclopentane-1-carboxylate?
ethyl 2,4,4-trimethyl-1-(2-methylanilino)cyclopentane-1-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,4-trimethyl-1-(2-methylanilino)cyclopentane-1-carboxylate is sourced from PubChem (CID 106663327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).