(1S,6R)-6-(methylamino)cyclohex-3-ene-1-carboxylic acid

C8H13NO2 — CID 58168734

IUPAC(1S,6R)-6-(methylamino)cyclohex-3-ene-1-carboxylic acid
SMILESCN[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C8H13NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-3,6-7,9H,4-5H2,1H3,(H,10,11)/t6-,7+/m0/s1
InChIKeyYHQSYRJZMUMXNL-NKWVEPMBSA-N
MW155.20 g/mol
LogP0.63
Rot. Bonds2

About (1S,6R)-6-(methylamino)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(methylamino)cyclohex-3-ene-1-carboxylic acid (PubChem CID 58168734) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (1S,6R)-6-(methylamino)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(methylamino)cyclohex-3-ene-1-carboxylic acid
PubChem CID58168734
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(1S,6R)-6-(methylamino)cyclohex-3-ene-1-carboxylic acid
SMILESCN[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C8H13NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-3,6-7,9H,4-5H2,1H3,(H,10,11)/t6-,7+/m0/s1
InChIKeyYHQSYRJZMUMXNL-NKWVEPMBSA-N
XLogP0.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.63
H-Bond Donors ≤ 52
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,6R)-6-(methylamino)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(methylamino)cyclohex-3-ene-1-carboxylic acid (CID 58168734) is (1S,6R)-6-(methylamino)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(methylamino)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(methylamino)cyclohex-3-ene-1-carboxylic acid is CN[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-(methylamino)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is YHQSYRJZMUMXNL-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H13NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-3,6-7,9H,4-5H2,1H3,(H,10,11)/t6-,7+/m0/s1.
What are the key properties of (1S,6R)-6-(methylamino)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(methylamino)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 155.20 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(methylamino)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 58168734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).