(1S,6R)-6-[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C13H21NO4 — CID 104962724

IUPAC(1S,6R)-6-[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)C(C)(C)CO
InChIInChI=1S/C13H21NO4/c1-13(2,8-15)14(3)11(16)9-6-4-5-7-10(9)12(17)18/h4-5,9-10,15H,6-8H2,1-3H3,(H,17,18)/t9-,10+/m1/s1
InChIKeyKHSGHGUTYDZNCG-ZJUUUORDSA-N
MW255.31 g/mol
LogP0.88
Rot. Bonds4

About (1S,6R)-6-[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962724) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (1S,6R)-6-[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962724
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(1S,6R)-6-[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)C(C)(C)CO
InChIInChI=1S/C13H21NO4/c1-13(2,8-15)14(3)11(16)9-6-4-5-7-10(9)12(17)18/h4-5,9-10,15H,6-8H2,1-3H3,(H,17,18)/t9-,10+/m1/s1
InChIKeyKHSGHGUTYDZNCG-ZJUUUORDSA-N
XLogP0.88
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
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 (1S,6R)-6-[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962724) is (1S,6R)-6-[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)C(C)(C)CO.
What is the InChIKey of (1S,6R)-6-[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KHSGHGUTYDZNCG-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,8-15)14(3)11(16)9-6-4-5-7-10(9)12(17)18/h4-5,9-10,15H,6-8H2,1-3H3,(H,17,18)/t9-,10+/m1/s1.
What are the key properties of (1S,6R)-6-[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).