(1R,6R)-6-[amino(carboxy)methyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C11H17NO4 — CID 10331319

IUPAC(1R,6R)-6-[amino(carboxy)methyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(N)C(=O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C11H17NO4/c1-5-3-7(9(12)11(15)16)8(10(13)14)4-6(5)2/h7-9H,3-4,12H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9?/m1/s1
InChIKeyXONVITQKJGIHRU-ZAZKALAHSA-N
MW227.26 g/mol
LogP0.85
Rot. Bonds3

About (1R,6R)-6-[amino(carboxy)methyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-[amino(carboxy)methyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 10331319) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (1R,6R)-6-[amino(carboxy)methyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[amino(carboxy)methyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID10331319
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(1R,6R)-6-[amino(carboxy)methyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(N)C(=O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C11H17NO4/c1-5-3-7(9(12)11(15)16)8(10(13)14)4-6(5)2/h7-9H,3-4,12H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9?/m1/s1
InChIKeyXONVITQKJGIHRU-ZAZKALAHSA-N
XLogP0.85
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.85
H-Bond Donors ≤ 53
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 (1R,6R)-6-[amino(carboxy)methyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[amino(carboxy)methyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 10331319) is (1R,6R)-6-[amino(carboxy)methyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[amino(carboxy)methyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[amino(carboxy)methyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@@H](C(N)C(=O)O)[C@H](C(=O)O)C1.
What is the InChIKey of (1R,6R)-6-[amino(carboxy)methyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is XONVITQKJGIHRU-ZAZKALAHSA-N. The full InChI is InChI=1S/C11H17NO4/c1-5-3-7(9(12)11(15)16)8(10(13)14)4-6(5)2/h7-9H,3-4,12H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9?/m1/s1.
What are the key properties of (1R,6R)-6-[amino(carboxy)methyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[amino(carboxy)methyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[amino(carboxy)methyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 10331319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).