(1S,6R)-6-[2-hydroxyethyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C13H21NO4 — CID 104962022

IUPAC(1S,6R)-6-[2-hydroxyethyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)N(CCO)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C13H21NO4/c1-9(2)14(7-8-15)12(16)10-5-3-4-6-11(10)13(17)18/h3-4,9-11,15H,5-8H2,1-2H3,(H,17,18)/t10-,11+/m1/s1
InChIKeyRYKTULZWQPOYCV-MNOVXSKESA-N
MW255.31 g/mol
LogP0.88
Rot. Bonds5

About (1S,6R)-6-[2-hydroxyethyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[2-hydroxyethyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962022) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (1S,6R)-6-[2-hydroxyethyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[2-hydroxyethyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962022
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(1S,6R)-6-[2-hydroxyethyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)N(CCO)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C13H21NO4/c1-9(2)14(7-8-15)12(16)10-5-3-4-6-11(10)13(17)18/h3-4,9-11,15H,5-8H2,1-2H3,(H,17,18)/t10-,11+/m1/s1
InChIKeyRYKTULZWQPOYCV-MNOVXSKESA-N
XLogP0.88
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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-[2-hydroxyethyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[2-hydroxyethyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962022) is (1S,6R)-6-[2-hydroxyethyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[2-hydroxyethyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[2-hydroxyethyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(C)N(CCO)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-[2-hydroxyethyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is RYKTULZWQPOYCV-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21NO4/c1-9(2)14(7-8-15)12(16)10-5-3-4-6-11(10)13(17)18/h3-4,9-11,15H,5-8H2,1-2H3,(H,17,18)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-6-[2-hydroxyethyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[2-hydroxyethyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[2-hydroxyethyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).