[(E)-[(2S)-2-[(1R)-1-hydroxyethyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate

C17H31NO3 — CID 134905631

IUPAC[(E)-[(2S)-2-[(1R)-1-hydroxyethyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)O/C=C1\CCCC[C@]1(C)[C@@H](C)O)C(C)C
InChIInChI=1S/C17H31NO3/c1-12(2)18(13(3)4)16(20)21-11-15-9-7-8-10-17(15,6)14(5)19/h11-14,19H,7-10H2,1-6H3/b15-11+/t14-,17-/m1/s1
InChIKeyPCNGPIRGTUJWJU-IUJOOVIISA-N
MW297.44 g/mol
LogP4.09
Rot. Bonds4

About [(E)-[(2S)-2-[(1R)-1-hydroxyethyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate

[(E)-[(2S)-2-[(1R)-1-hydroxyethyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate (PubChem CID 134905631) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is [(E)-[(2S)-2-[(1R)-1-hydroxyethyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(E)-[(2S)-2-[(1R)-1-hydroxyethyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate
PubChem CID134905631
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name[(E)-[(2S)-2-[(1R)-1-hydroxyethyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)O/C=C1\CCCC[C@]1(C)[C@@H](C)O)C(C)C
InChIInChI=1S/C17H31NO3/c1-12(2)18(13(3)4)16(20)21-11-15-9-7-8-10-17(15,6)14(5)19/h11-14,19H,7-10H2,1-6H3/b15-11+/t14-,17-/m1/s1
InChIKeyPCNGPIRGTUJWJU-IUJOOVIISA-N
XLogP4.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(E)-[(2S)-2-[(1R)-1-hydroxyethyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2S)-2-[(1R)-1-hydroxyethyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(E)-[(2S)-2-[(1R)-1-hydroxyethyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate (CID 134905631) is [(E)-[(2S)-2-[(1R)-1-hydroxyethyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(E)-[(2S)-2-[(1R)-1-hydroxyethyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(E)-[(2S)-2-[(1R)-1-hydroxyethyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate is CC(C)N(C(=O)O/C=C1\CCCC[C@]1(C)[C@@H](C)O)C(C)C.
What is the InChIKey of [(E)-[(2S)-2-[(1R)-1-hydroxyethyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate?
The InChIKey is PCNGPIRGTUJWJU-IUJOOVIISA-N. The full InChI is InChI=1S/C17H31NO3/c1-12(2)18(13(3)4)16(20)21-11-15-9-7-8-10-17(15,6)14(5)19/h11-14,19H,7-10H2,1-6H3/b15-11+/t14-,17-/m1/s1.
What are the key properties of [(E)-[(2S)-2-[(1R)-1-hydroxyethyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate?
[(E)-[(2S)-2-[(1R)-1-hydroxyethyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate has a molecular weight of 297.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2S)-2-[(1R)-1-hydroxyethyl]-2-methylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 134905631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).