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

C16H25NO2 — CID 145335689

IUPAC[(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate
SMILESC[C@@H]1CCC[C@H](COC(=O)C(N)C2=CCCC=C2)C1
InChIInChI=1S/C16H25NO2/c1-12-6-5-7-13(10-12)11-19-16(18)15(17)14-8-3-2-4-9-14/h3,8-9,12-13,15H,2,4-7,10-11,17H2,1H3/t12-,13+,15?/m1/s1
InChIKeyDFESLXIGHHUXQK-NEJHNUGDSA-N
MW263.38 g/mol
LogP2.96
Rot. Bonds4

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

[(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate (PubChem CID 145335689) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is [(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate.

Molecular Properties

Compound Name[(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate
PubChem CID145335689
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name[(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate
SMILESC[C@@H]1CCC[C@H](COC(=O)C(N)C2=CCCC=C2)C1
InChIInChI=1S/C16H25NO2/c1-12-6-5-7-13(10-12)11-19-16(18)15(17)14-8-3-2-4-9-14/h3,8-9,12-13,15H,2,4-7,10-11,17H2,1H3/t12-,13+,15?/m1/s1
InChIKeyDFESLXIGHHUXQK-NEJHNUGDSA-N
XLogP2.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate?
The IUPAC name of [(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate (CID 145335689) is [(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate.
What is the SMILES notation for [(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate?
The canonical SMILES for [(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate is 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?
The InChIKey is DFESLXIGHHUXQK-NEJHNUGDSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12-6-5-7-13(10-12)11-19-16(18)15(17)14-8-3-2-4-9-14/h3,8-9,12-13,15H,2,4-7,10-11,17H2,1H3/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?
[(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate has a molecular weight of 263.38 g/mol, XLogP of 2.96, 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 is sourced from PubChem (CID 145335689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).