(1S,2R,6R)-6-(carboxyamino)-2-methylcyclohex-3-ene-1-carboxylic acid

C9H13NO4 — CID 130252868

IUPAC(1S,2R,6R)-6-(carboxyamino)-2-methylcyclohex-3-ene-1-carboxylic acid
SMILESC[C@@H]1C=CC[C@@H](NC(=O)O)[C@H]1C(=O)O
InChIInChI=1S/C9H13NO4/c1-5-3-2-4-6(10-9(13)14)7(5)8(11)12/h2-3,5-7,10H,4H2,1H3,(H,11,12)(H,13,14)/t5-,6-,7+/m1/s1
InChIKeyMGMGMCDOSKJGLG-QYNIQEEDSA-N
MW199.21 g/mol
LogP0.92
Rot. Bonds2

About (1S,2R,6R)-6-(carboxyamino)-2-methylcyclohex-3-ene-1-carboxylic acid

(1S,2R,6R)-6-(carboxyamino)-2-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 130252868) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (1S,2R,6R)-6-(carboxyamino)-2-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,6R)-6-(carboxyamino)-2-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID130252868
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(1S,2R,6R)-6-(carboxyamino)-2-methylcyclohex-3-ene-1-carboxylic acid
SMILESC[C@@H]1C=CC[C@@H](NC(=O)O)[C@H]1C(=O)O
InChIInChI=1S/C9H13NO4/c1-5-3-2-4-6(10-9(13)14)7(5)8(11)12/h2-3,5-7,10H,4H2,1H3,(H,11,12)(H,13,14)/t5-,6-,7+/m1/s1
InChIKeyMGMGMCDOSKJGLG-QYNIQEEDSA-N
XLogP0.92
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.92
H-Bond Donors ≤ 53
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,6R)-6-(carboxyamino)-2-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,2R,6R)-6-(carboxyamino)-2-methylcyclohex-3-ene-1-carboxylic acid (CID 130252868) is (1S,2R,6R)-6-(carboxyamino)-2-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,2R,6R)-6-(carboxyamino)-2-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,2R,6R)-6-(carboxyamino)-2-methylcyclohex-3-ene-1-carboxylic acid is C[C@@H]1C=CC[C@@H](NC(=O)O)[C@H]1C(=O)O.
What is the InChIKey of (1S,2R,6R)-6-(carboxyamino)-2-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is MGMGMCDOSKJGLG-QYNIQEEDSA-N. The full InChI is InChI=1S/C9H13NO4/c1-5-3-2-4-6(10-9(13)14)7(5)8(11)12/h2-3,5-7,10H,4H2,1H3,(H,11,12)(H,13,14)/t5-,6-,7+/m1/s1.
What are the key properties of (1S,2R,6R)-6-(carboxyamino)-2-methylcyclohex-3-ene-1-carboxylic acid?
(1S,2R,6R)-6-(carboxyamino)-2-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R)-6-(carboxyamino)-2-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 130252868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).