(1S,2R)-2-azaniumylcyclohex-3-ene-1-carboxylate

C7H11NO2 — CID 7016464

IUPAC(1S,2R)-2-azaniumylcyclohex-3-ene-1-carboxylate
SMILES[NH3+][C@@H]1C=CCC[C@@H]1C(=O)[O-]
InChIInChI=1S/C7H11NO2/c8-6-4-2-1-3-5(6)7(9)10/h2,4-6H,1,3,8H2,(H,9,10)/t5-,6+/m0/s1
InChIKeyCIXNUOPCFXQTTK-NTSWFWBYSA-N
MW141.17 g/mol
LogP-1.69
Rot. Bonds1

About (1S,2R)-2-azaniumylcyclohex-3-ene-1-carboxylate

(1S,2R)-2-azaniumylcyclohex-3-ene-1-carboxylate (PubChem CID 7016464) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (1S,2R)-2-azaniumylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,2R)-2-azaniumylcyclohex-3-ene-1-carboxylate
PubChem CID7016464
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(1S,2R)-2-azaniumylcyclohex-3-ene-1-carboxylate
SMILES[NH3+][C@@H]1C=CCC[C@@H]1C(=O)[O-]
InChIInChI=1S/C7H11NO2/c8-6-4-2-1-3-5(6)7(9)10/h2,4-6H,1,3,8H2,(H,9,10)/t5-,6+/m0/s1
InChIKeyCIXNUOPCFXQTTK-NTSWFWBYSA-N
XLogP-1.69
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-1.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1S,2R)-2-azaniumylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,2R)-2-azaniumylcyclohex-3-ene-1-carboxylate (CID 7016464) is (1S,2R)-2-azaniumylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,2R)-2-azaniumylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,2R)-2-azaniumylcyclohex-3-ene-1-carboxylate is [NH3+][C@@H]1C=CCC[C@@H]1C(=O)[O-].
What is the InChIKey of (1S,2R)-2-azaniumylcyclohex-3-ene-1-carboxylate?
The InChIKey is CIXNUOPCFXQTTK-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H11NO2/c8-6-4-2-1-3-5(6)7(9)10/h2,4-6H,1,3,8H2,(H,9,10)/t5-,6+/m0/s1.
What are the key properties of (1S,2R)-2-azaniumylcyclohex-3-ene-1-carboxylate?
(1S,2R)-2-azaniumylcyclohex-3-ene-1-carboxylate has a molecular weight of 141.17 g/mol, XLogP of -1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-azaniumylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7016464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).