[(1R,5R)-3,3,5-trimethylcyclohexyl] N-(2-methoxyphenyl)carbamate

C17H25NO3 — CID 142739719

IUPAC[(1R,5R)-3,3,5-trimethylcyclohexyl] N-(2-methoxyphenyl)carbamate
SMILESCOc1ccccc1NC(=O)O[C@@H]1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C17H25NO3/c1-12-9-13(11-17(2,3)10-12)21-16(19)18-14-7-5-6-8-15(14)20-4/h5-8,12-13H,9-11H2,1-4H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyHGESZCQHCAUMMZ-QWHCGFSZSA-N
MW291.39 g/mol
LogP4.46
Rot. Bonds3

About [(1R,5R)-3,3,5-trimethylcyclohexyl] N-(2-methoxyphenyl)carbamate

[(1R,5R)-3,3,5-trimethylcyclohexyl] N-(2-methoxyphenyl)carbamate (PubChem CID 142739719) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is [(1R,5R)-3,3,5-trimethylcyclohexyl] N-(2-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(1R,5R)-3,3,5-trimethylcyclohexyl] N-(2-methoxyphenyl)carbamate
PubChem CID142739719
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name[(1R,5R)-3,3,5-trimethylcyclohexyl] N-(2-methoxyphenyl)carbamate
SMILESCOc1ccccc1NC(=O)O[C@@H]1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C17H25NO3/c1-12-9-13(11-17(2,3)10-12)21-16(19)18-14-7-5-6-8-15(14)20-4/h5-8,12-13H,9-11H2,1-4H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyHGESZCQHCAUMMZ-QWHCGFSZSA-N
XLogP4.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-3,3,5-trimethylcyclohexyl] N-(2-methoxyphenyl)carbamate?
The IUPAC name of [(1R,5R)-3,3,5-trimethylcyclohexyl] N-(2-methoxyphenyl)carbamate (CID 142739719) is [(1R,5R)-3,3,5-trimethylcyclohexyl] N-(2-methoxyphenyl)carbamate.
What is the SMILES notation for [(1R,5R)-3,3,5-trimethylcyclohexyl] N-(2-methoxyphenyl)carbamate?
The canonical SMILES for [(1R,5R)-3,3,5-trimethylcyclohexyl] N-(2-methoxyphenyl)carbamate is COc1ccccc1NC(=O)O[C@@H]1C[C@H](C)CC(C)(C)C1.
What is the InChIKey of [(1R,5R)-3,3,5-trimethylcyclohexyl] N-(2-methoxyphenyl)carbamate?
The InChIKey is HGESZCQHCAUMMZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-9-13(11-17(2,3)10-12)21-16(19)18-14-7-5-6-8-15(14)20-4/h5-8,12-13H,9-11H2,1-4H3,(H,18,19)/t12-,13+/m0/s1.
What are the key properties of [(1R,5R)-3,3,5-trimethylcyclohexyl] N-(2-methoxyphenyl)carbamate?
[(1R,5R)-3,3,5-trimethylcyclohexyl] N-(2-methoxyphenyl)carbamate has a molecular weight of 291.39 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-3,3,5-trimethylcyclohexyl] N-(2-methoxyphenyl)carbamate is sourced from PubChem (CID 142739719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).