methyl 2-amino-5-propan-2-ylcyclohex-3-ene-1-carboxylate

C11H19NO2 — CID 45089407

IUPACmethyl 2-amino-5-propan-2-ylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC(C(C)C)C=CC1N
InChIInChI=1S/C11H19NO2/c1-7(2)8-4-5-10(12)9(6-8)11(13)14-3/h4-5,7-10H,6,12H2,1-3H3
InChIKeyCREPKKKEOKSYJD-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.34
Rot. Bonds2

About methyl 2-amino-5-propan-2-ylcyclohex-3-ene-1-carboxylate

methyl 2-amino-5-propan-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 45089407) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl 2-amino-5-propan-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-propan-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID45089407
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl 2-amino-5-propan-2-ylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC(C(C)C)C=CC1N
InChIInChI=1S/C11H19NO2/c1-7(2)8-4-5-10(12)9(6-8)11(13)14-3/h4-5,7-10H,6,12H2,1-3H3
InChIKeyCREPKKKEOKSYJD-UHFFFAOYSA-N
XLogP1.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.34
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

tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
cis-methyl (1S,2S)-2-propan-2-ylcyclobutane-1-carboxylate
CID 59802095
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
methyl 2-(1-hydroxyethyl)cyclopentane-1-carboxylate
CID 89342886
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
methyl 4-amino-1-methyl-5-propan-2-ylpyrrolidine-3-carboxylate
CID 83847972
methyl (1R,2R,3R)-2-amino-3-(trifluoromethyl)cyclobutane-1-carboxylate
CID 167738922
methyl (1S,2S,4R)-4-amino-2,3-dihydroxycyclopentane-1-carboxylate
CID 59065836
methyl (1S)-4-aminocyclopent-2-ene-1-carboxylate
CID 89349898
methyl 2-amino-3-methylcyclopentane-1-carboxylate
CID 54300457
methyl (1S,2S,4R,5R)-4-aminobicyclo[3.1.0]hexane-2-carboxylate
CID 172613050

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-propan-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 2-amino-5-propan-2-ylcyclohex-3-ene-1-carboxylate (CID 45089407) is methyl 2-amino-5-propan-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 2-amino-5-propan-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 2-amino-5-propan-2-ylcyclohex-3-ene-1-carboxylate is COC(=O)C1CC(C(C)C)C=CC1N.
What is the InChIKey of methyl 2-amino-5-propan-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is CREPKKKEOKSYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-7(2)8-4-5-10(12)9(6-8)11(13)14-3/h4-5,7-10H,6,12H2,1-3H3.
What are the key properties of methyl 2-amino-5-propan-2-ylcyclohex-3-ene-1-carboxylate?
methyl 2-amino-5-propan-2-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-propan-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 45089407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).