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

C8H14ClNO2 — CID 146049677

IUPACmethyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1C=CC[C@@H](N)C1.Cl
InChIInChI=1S/C8H13NO2.ClH/c1-11-8(10)6-3-2-4-7(9)5-6;/h2-3,6-7H,4-5,9H2,1H3;1H/t6-,7+;/m0./s1
InChIKeyKQRRSDKUZCFMQB-UOERWJHTSA-N
MW191.66 g/mol
LogP0.87
Rot. Bonds1

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

methyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate;hydrochloride (PubChem CID 146049677) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is methyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate;hydrochloride
PubChem CID146049677
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Namemethyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1C=CC[C@@H](N)C1.Cl
InChIInChI=1S/C8H13NO2.ClH/c1-11-8(10)6-3-2-4-7(9)5-6;/h2-3,6-7H,4-5,9H2,1H3;1H/t6-,7+;/m0./s1
InChIKeyKQRRSDKUZCFMQB-UOERWJHTSA-N
XLogP0.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 50.87
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;hydrochloride?
The IUPAC name of methyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate;hydrochloride (CID 146049677) is methyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate;hydrochloride?
The canonical SMILES for methyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate;hydrochloride is COC(=O)[C@H]1C=CC[C@@H](N)C1.Cl.
What is the InChIKey of methyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate;hydrochloride?
The InChIKey is KQRRSDKUZCFMQB-UOERWJHTSA-N. The full InChI is InChI=1S/C8H13NO2.ClH/c1-11-8(10)6-3-2-4-7(9)5-6;/h2-3,6-7H,4-5,9H2,1H3;1H/t6-,7+;/m0./s1.
What are the key properties of methyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate;hydrochloride?
methyl (1R,5R)-5-aminocyclohex-2-ene-1-carboxylate;hydrochloride has a molecular weight of 191.66 g/mol, XLogP of 0.87, 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;hydrochloride is sourced from PubChem (CID 146049677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).