[(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate;propane

C19H33NO2 — CID 145335688

IUPAC[(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate;propane
SMILESCCC.C[C@@H]1CCC[C@H](COC(=O)C(N)C2=CCCC=C2)C1
InChIInChI=1S/C16H25NO2.C3H8/c1-12-6-5-7-13(10-12)11-19-16(18)15(17)14-8-3-2-4-9-14;1-3-2/h3,8-9,12-13,15H,2,4-7,10-11,17H2,1H3;3H2,1-2H3/t12-,13+,15?;/m1./s1
InChIKeyMEOASFMOYJRMTI-RTCGUHOUSA-N
MW307.48 g/mol
LogP4.38
Rot. Bonds4

About [(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate;propane

[(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate;propane (PubChem CID 145335688) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is [(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate;propane.

Molecular Properties

Compound Name[(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate;propane
PubChem CID145335688
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name[(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate;propane
SMILESCCC.C[C@@H]1CCC[C@H](COC(=O)C(N)C2=CCCC=C2)C1
InChIInChI=1S/C16H25NO2.C3H8/c1-12-6-5-7-13(10-12)11-19-16(18)15(17)14-8-3-2-4-9-14;1-3-2/h3,8-9,12-13,15H,2,4-7,10-11,17H2,1H3;3H2,1-2H3/t12-,13+,15?;/m1./s1
InChIKeyMEOASFMOYJRMTI-RTCGUHOUSA-N
XLogP4.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate;propane with MolForge

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

Launch Full Analysis

Related Compounds

[(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate
CID 145335689

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate;propane?
The IUPAC name of [(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate;propane (CID 145335688) is [(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate;propane.
What is the SMILES notation for [(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate;propane?
The canonical SMILES for [(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate;propane is CCC.C[C@@H]1CCC[C@H](COC(=O)C(N)C2=CCCC=C2)C1.
What is the InChIKey of [(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate;propane?
The InChIKey is MEOASFMOYJRMTI-RTCGUHOUSA-N. The full InChI is InChI=1S/C16H25NO2.C3H8/c1-12-6-5-7-13(10-12)11-19-16(18)15(17)14-8-3-2-4-9-14;1-3-2/h3,8-9,12-13,15H,2,4-7,10-11,17H2,1H3;3H2,1-2H3/t12-,13+,15?;/m1./s1.
What are the key properties of [(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate;propane?
[(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate;propane has a molecular weight of 307.48 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate;propane is sourced from PubChem (CID 145335688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).