N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3,4-dimethylpentanamide

C13H23NO2 — CID 111661614

IUPACN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3,4-dimethylpentanamide
SMILESCC(C)C(C)CC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C13H23NO2/c1-9(2)10(3)6-13(16)14-12-5-4-11(7-12)8-15/h4-5,9-12,15H,6-8H2,1-3H3,(H,14,16)/t10?,11-,12+/m0/s1
InChIKeyPUMBBQUUJODOMX-GLXQMMQGSA-N
MW225.33 g/mol
LogP1.72
Rot. Bonds5

About N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3,4-dimethylpentanamide

N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3,4-dimethylpentanamide (PubChem CID 111661614) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3,4-dimethylpentanamide.

Molecular Properties

Compound NameN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3,4-dimethylpentanamide
PubChem CID111661614
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC NameN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3,4-dimethylpentanamide
SMILESCC(C)C(C)CC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C13H23NO2/c1-9(2)10(3)6-13(16)14-12-5-4-11(7-12)8-15/h4-5,9-12,15H,6-8H2,1-3H3,(H,14,16)/t10?,11-,12+/m0/s1
InChIKeyPUMBBQUUJODOMX-GLXQMMQGSA-N
XLogP1.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
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 N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3,4-dimethylpentanamide?
The IUPAC name of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3,4-dimethylpentanamide (CID 111661614) is N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3,4-dimethylpentanamide.
What is the SMILES notation for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3,4-dimethylpentanamide?
The canonical SMILES for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3,4-dimethylpentanamide is CC(C)C(C)CC(=O)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3,4-dimethylpentanamide?
The InChIKey is PUMBBQUUJODOMX-GLXQMMQGSA-N. The full InChI is InChI=1S/C13H23NO2/c1-9(2)10(3)6-13(16)14-12-5-4-11(7-12)8-15/h4-5,9-12,15H,6-8H2,1-3H3,(H,14,16)/t10?,11-,12+/m0/s1.
What are the key properties of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3,4-dimethylpentanamide?
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3,4-dimethylpentanamide has a molecular weight of 225.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3,4-dimethylpentanamide is sourced from PubChem (CID 111661614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).