(2-butan-2-ylcyclohexyl)-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrol-2-yl]methanone

C19H28N2O3 — CID 175488838

IUPAC(2-butan-2-ylcyclohexyl)-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrol-2-yl]methanone
SMILESCCC(C)C1CCCCC1C(=O)c1ccc(C(=O)N2CC(O)C2)[nH]1
InChIInChI=1S/C19H28N2O3/c1-3-12(2)14-6-4-5-7-15(14)18(23)16-8-9-17(20-16)19(24)21-10-13(22)11-21/h8-9,12-15,20,22H,3-7,10-11H2,1-2H3
InChIKeyUTCJXAICDGGVDT-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.87
Rot. Bonds5

About (2-butan-2-ylcyclohexyl)-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrol-2-yl]methanone

(2-butan-2-ylcyclohexyl)-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrol-2-yl]methanone (PubChem CID 175488838) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2-butan-2-ylcyclohexyl)-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(2-butan-2-ylcyclohexyl)-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrol-2-yl]methanone
PubChem CID175488838
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(2-butan-2-ylcyclohexyl)-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrol-2-yl]methanone
SMILESCCC(C)C1CCCCC1C(=O)c1ccc(C(=O)N2CC(O)C2)[nH]1
InChIInChI=1S/C19H28N2O3/c1-3-12(2)14-6-4-5-7-15(14)18(23)16-8-9-17(20-16)19(24)21-10-13(22)11-21/h8-9,12-15,20,22H,3-7,10-11H2,1-2H3
InChIKeyUTCJXAICDGGVDT-UHFFFAOYSA-N
XLogP2.87
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-butan-2-ylcyclohexyl)-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrol-2-yl]methanone?
The IUPAC name of (2-butan-2-ylcyclohexyl)-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrol-2-yl]methanone (CID 175488838) is (2-butan-2-ylcyclohexyl)-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrol-2-yl]methanone.
What is the SMILES notation for (2-butan-2-ylcyclohexyl)-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrol-2-yl]methanone?
The canonical SMILES for (2-butan-2-ylcyclohexyl)-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrol-2-yl]methanone is CCC(C)C1CCCCC1C(=O)c1ccc(C(=O)N2CC(O)C2)[nH]1.
What is the InChIKey of (2-butan-2-ylcyclohexyl)-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrol-2-yl]methanone?
The InChIKey is UTCJXAICDGGVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-3-12(2)14-6-4-5-7-15(14)18(23)16-8-9-17(20-16)19(24)21-10-13(22)11-21/h8-9,12-15,20,22H,3-7,10-11H2,1-2H3.
What are the key properties of (2-butan-2-ylcyclohexyl)-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrol-2-yl]methanone?
(2-butan-2-ylcyclohexyl)-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrol-2-yl]methanone has a molecular weight of 332.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-ylcyclohexyl)-[5-(3-hydroxyazetidine-1-carbonyl)-1H-pyrrol-2-yl]methanone is sourced from PubChem (CID 175488838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).