methyl (1S)-2-amino-6-methylcyclohex-3-ene-1-carboxylate

C9H15NO2 — CID 67989273

IUPACmethyl (1S)-2-amino-6-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(N)C=CCC1C
InChIInChI=1S/C9H15NO2/c1-6-4-3-5-7(10)8(6)9(11)12-2/h3,5-8H,4,10H2,1-2H3/t6?,7?,8-/m0/s1
InChIKeyDCNZTTSHXKWIBI-RRQHEKLDSA-N
MW169.22 g/mol
LogP0.70
Rot. Bonds1

About methyl (1S)-2-amino-6-methylcyclohex-3-ene-1-carboxylate

methyl (1S)-2-amino-6-methylcyclohex-3-ene-1-carboxylate (PubChem CID 67989273) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl (1S)-2-amino-6-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-2-amino-6-methylcyclohex-3-ene-1-carboxylate
PubChem CID67989273
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl (1S)-2-amino-6-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(N)C=CCC1C
InChIInChI=1S/C9H15NO2/c1-6-4-3-5-7(10)8(6)9(11)12-2/h3,5-8H,4,10H2,1-2H3/t6?,7?,8-/m0/s1
InChIKeyDCNZTTSHXKWIBI-RRQHEKLDSA-N
XLogP0.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-ethyl-2-methylcyclohex-3-ene-1-carboxylate
CID 129216486
dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate
CID 25224363
benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate
CID 134979924
methyl (1R,3Z,5R,8S,9R)-5-hydroxybicyclo[6.1.0]non-3-ene-9-carboxylate
CID 171514693
methyl (1S,2R,5R)-2-hydroxy-5-methylcyclopentane-1-carboxylate
CID 131850108
methyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 131850418
methyl (1R,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99719050
methyl (1S,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99726549
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate
CID 95434652

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-2-amino-6-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S)-2-amino-6-methylcyclohex-3-ene-1-carboxylate (CID 67989273) is methyl (1S)-2-amino-6-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-2-amino-6-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-2-amino-6-methylcyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1C(N)C=CCC1C.
What is the InChIKey of methyl (1S)-2-amino-6-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is DCNZTTSHXKWIBI-RRQHEKLDSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6-4-3-5-7(10)8(6)9(11)12-2/h3,5-8H,4,10H2,1-2H3/t6?,7?,8-/m0/s1.
What are the key properties of methyl (1S)-2-amino-6-methylcyclohex-3-ene-1-carboxylate?
methyl (1S)-2-amino-6-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-2-amino-6-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 67989273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).