2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone

C15H24N2O3 — CID 95218372

IUPAC2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCN(C(=O)C[C@H]2C=CCC2)CC1
InChIInChI=1S/C15H24N2O3/c1-20-12-15(19)17-8-4-7-16(9-10-17)14(18)11-13-5-2-3-6-13/h2,5,13H,3-4,6-12H2,1H3/t13-/m0/s1
InChIKeyBJHONJFZPAAQRH-ZDUSSCGKSA-N
MW280.37 g/mol
LogP1.05
Rot. Bonds4

About 2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone

2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 95218372) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
PubChem CID95218372
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCN(C(=O)C[C@H]2C=CCC2)CC1
InChIInChI=1S/C15H24N2O3/c1-20-12-15(19)17-8-4-7-16(9-10-17)14(18)11-13-5-2-3-6-13/h2,5,13H,3-4,6-12H2,1H3/t13-/m0/s1
InChIKeyBJHONJFZPAAQRH-ZDUSSCGKSA-N
XLogP1.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.05
H-Bond Donors ≤ 50
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 2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone (CID 95218372) is 2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone is COCC(=O)N1CCCN(C(=O)C[C@H]2C=CCC2)CC1.
What is the InChIKey of 2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is BJHONJFZPAAQRH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-20-12-15(19)17-8-4-7-16(9-10-17)14(18)11-13-5-2-3-6-13/h2,5,13H,3-4,6-12H2,1H3/t13-/m0/s1.
What are the key properties of 2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone?
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 280.37 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 95218372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).