methyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate

C8H13NO2 — CID 146049678

IUPACmethyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C=CC[C@@H](N)C1
InChIInChI=1S/C8H13NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-3,6-7H,4-5,9H2,1H3/t6-,7+/m0/s1
InChIKeyMLOHJXPNFWIGCX-NKWVEPMBSA-N
MW155.20 g/mol
LogP0.45
Rot. Bonds1

About methyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate

methyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate (PubChem CID 146049678) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate
PubChem CID146049678
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C=CC[C@@H](N)C1
InChIInChI=1S/C8H13NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-3,6-7H,4-5,9H2,1H3/t6-,7+/m0/s1
InChIKeyMLOHJXPNFWIGCX-NKWVEPMBSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate (CID 146049678) is methyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate is COC(=O)[C@H]1C=CC[C@@H](N)C1.
What is the InChIKey of methyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate?
The InChIKey is MLOHJXPNFWIGCX-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H13NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-3,6-7H,4-5,9H2,1H3/t6-,7+/m0/s1.
What are the key properties of methyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate?
methyl (1R,5R)-5-aminocyclohex-2-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,5R)-5-aminocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 146049678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).