tert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate

C24H34N2O4 — CID 23223655

IUPACtert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate
SMILESCOc1ccc(C2(C#N)CCCC(NC(=O)OC(C)(C)C)C2)cc1OC1CCCC1
InChIInChI=1S/C24H34N2O4/c1-23(2,3)30-22(27)26-18-8-7-13-24(15-18,16-25)17-11-12-20(28-4)21(14-17)29-19-9-5-6-10-19/h11-12,14,18-19H,5-10,13,15H2,1-4H3,(H,26,27)
InChIKeyYOFCLNLOJLOXAZ-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.25
Rot. Bonds5

About tert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate

tert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate (PubChem CID 23223655) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate
PubChem CID23223655
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Nametert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate
SMILESCOc1ccc(C2(C#N)CCCC(NC(=O)OC(C)(C)C)C2)cc1OC1CCCC1
InChIInChI=1S/C24H34N2O4/c1-23(2,3)30-22(27)26-18-8-7-13-24(15-18,16-25)17-11-12-20(28-4)21(14-17)29-19-9-5-6-10-19/h11-12,14,18-19H,5-10,13,15H2,1-4H3,(H,26,27)
InChIKeyYOFCLNLOJLOXAZ-UHFFFAOYSA-N
XLogP5.25
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate (CID 23223655) is tert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate is COc1ccc(C2(C#N)CCCC(NC(=O)OC(C)(C)C)C2)cc1OC1CCCC1.
What is the InChIKey of tert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate?
The InChIKey is YOFCLNLOJLOXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-23(2,3)30-22(27)26-18-8-7-13-24(15-18,16-25)17-11-12-20(28-4)21(14-17)29-19-9-5-6-10-19/h11-12,14,18-19H,5-10,13,15H2,1-4H3,(H,26,27).
What are the key properties of tert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate?
tert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate has a molecular weight of 414.55 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate is sourced from PubChem (CID 23223655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).