[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,6R)-6-hydroxycyclohex-2-en-1-yl]carbamate

C17H29NO3 — CID 24853555

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,6R)-6-hydroxycyclohex-2-en-1-yl]carbamate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N[C@@H]1C=CCC[C@H]1O
InChIInChI=1S/C17H29NO3/c1-11(2)13-9-8-12(3)10-16(13)21-17(20)18-14-6-4-5-7-15(14)19/h4,6,11-16,19H,5,7-10H2,1-3H3,(H,18,20)/t12-,13+,14-,15-,16-/m1/s1
InChIKeyVGHQXLDIFXOURR-YIDVYQOGSA-N
MW295.42 g/mol
LogP3.25
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,6R)-6-hydroxycyclohex-2-en-1-yl]carbamate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,6R)-6-hydroxycyclohex-2-en-1-yl]carbamate (PubChem CID 24853555) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,6R)-6-hydroxycyclohex-2-en-1-yl]carbamate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,6R)-6-hydroxycyclohex-2-en-1-yl]carbamate
PubChem CID24853555
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,6R)-6-hydroxycyclohex-2-en-1-yl]carbamate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N[C@@H]1C=CCC[C@H]1O
InChIInChI=1S/C17H29NO3/c1-11(2)13-9-8-12(3)10-16(13)21-17(20)18-14-6-4-5-7-15(14)19/h4,6,11-16,19H,5,7-10H2,1-3H3,(H,18,20)/t12-,13+,14-,15-,16-/m1/s1
InChIKeyVGHQXLDIFXOURR-YIDVYQOGSA-N
XLogP3.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,6R)-6-hydroxycyclohex-2-en-1-yl]carbamate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,6R)-6-hydroxycyclohex-2-en-1-yl]carbamate (CID 24853555) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,6R)-6-hydroxycyclohex-2-en-1-yl]carbamate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,6R)-6-hydroxycyclohex-2-en-1-yl]carbamate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,6R)-6-hydroxycyclohex-2-en-1-yl]carbamate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N[C@@H]1C=CCC[C@H]1O.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,6R)-6-hydroxycyclohex-2-en-1-yl]carbamate?
The InChIKey is VGHQXLDIFXOURR-YIDVYQOGSA-N. The full InChI is InChI=1S/C17H29NO3/c1-11(2)13-9-8-12(3)10-16(13)21-17(20)18-14-6-4-5-7-15(14)19/h4,6,11-16,19H,5,7-10H2,1-3H3,(H,18,20)/t12-,13+,14-,15-,16-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,6R)-6-hydroxycyclohex-2-en-1-yl]carbamate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,6R)-6-hydroxycyclohex-2-en-1-yl]carbamate has a molecular weight of 295.42 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,6R)-6-hydroxycyclohex-2-en-1-yl]carbamate is sourced from PubChem (CID 24853555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).