methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate

C8H13NO2 — CID 95434652

IUPACmethyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=CC[C@@H]1N
InChIInChI=1S/C8H13NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-3,6-7H,4-5,9H2,1H3/t6-,7+/m1/s1
InChIKeyPIPIDLZHXZUHIZ-RQJHMYQMSA-N
MW155.20 g/mol
LogP0.45
Rot. Bonds1

About methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate

methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate (PubChem CID 95434652) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate
PubChem CID95434652
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=CC[C@@H]1N
InChIInChI=1S/C8H13NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-3,6-7H,4-5,9H2,1H3/t6-,7+/m1/s1
InChIKeyPIPIDLZHXZUHIZ-RQJHMYQMSA-N
XLogP0.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.45
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 (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate
CID 57166467
methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate
CID 45081835
methyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate
CID 10889806
(1S,6S)-6-aminocyclohex-3-ene-1-carboxylic acid
CID 7015734
methyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate
CID 57119350
(1R,6S)-6-aminocyclohex-3-ene-1-carboxylic acid;hydrochloride
CID 2734694
trans-methyl (1S,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride
CID 91754378
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69473863
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
CID 102464913
dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate
CID 25224363

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate (CID 95434652) is methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CC=CC[C@@H]1N.
What is the InChIKey of methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate?
The InChIKey is PIPIDLZHXZUHIZ-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H13NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-3,6-7H,4-5,9H2,1H3/t6-,7+/m1/s1.
What are the key properties of methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate?
methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate has a molecular weight of 155.20 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 95434652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).