3-[(4-hydroxy-2-methylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H21NO4 — CID 66090597

IUPAC3-[(4-hydroxy-2-methylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(CCO)CNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H21NO4/c1-8(4-5-16)7-15-13(17)11-9-2-3-10(6-9)12(11)14(18)19/h2-3,8-12,16H,4-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyNKDAULKCHIZDDM-UHFFFAOYSA-N
MW267.32 g/mol
LogP0.64
Rot. Bonds6

About 3-[(4-hydroxy-2-methylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(4-hydroxy-2-methylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 66090597) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-[(4-hydroxy-2-methylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-2-methylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID66090597
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-[(4-hydroxy-2-methylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(CCO)CNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H21NO4/c1-8(4-5-16)7-15-13(17)11-9-2-3-10(6-9)12(11)14(18)19/h2-3,8-12,16H,4-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyNKDAULKCHIZDDM-UHFFFAOYSA-N
XLogP0.64
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.64
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 3-[(4-hydroxy-2-methylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(4-hydroxy-2-methylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 66090597) is 3-[(4-hydroxy-2-methylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-hydroxy-2-methylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(4-hydroxy-2-methylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(CCO)CNC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[(4-hydroxy-2-methylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is NKDAULKCHIZDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-8(4-5-16)7-15-13(17)11-9-2-3-10(6-9)12(11)14(18)19/h2-3,8-12,16H,4-7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[(4-hydroxy-2-methylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(4-hydroxy-2-methylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-2-methylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 66090597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).