1-[(3S)-3-azido-4,4-dimethylpentanoyl]-3-phenylimidazolidin-2-one

C16H21N5O2 — CID 101255497

IUPAC1-[(3S)-3-azido-4,4-dimethylpentanoyl]-3-phenylimidazolidin-2-one
SMILESCC(C)(C)[C@H](CC(=O)N1CCN(c2ccccc2)C1=O)N=[N+]=[N-]
InChIInChI=1S/C16H21N5O2/c1-16(2,3)13(18-19-17)11-14(22)21-10-9-20(15(21)23)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyBQKVZTZMPXDDCJ-ZDUSSCGKSA-N
MW315.38 g/mol
LogP3.57
Rot. Bonds4

About 1-[(3S)-3-azido-4,4-dimethylpentanoyl]-3-phenylimidazolidin-2-one

1-[(3S)-3-azido-4,4-dimethylpentanoyl]-3-phenylimidazolidin-2-one (PubChem CID 101255497) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-[(3S)-3-azido-4,4-dimethylpentanoyl]-3-phenylimidazolidin-2-one.

Molecular Properties

Compound Name1-[(3S)-3-azido-4,4-dimethylpentanoyl]-3-phenylimidazolidin-2-one
PubChem CID101255497
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-[(3S)-3-azido-4,4-dimethylpentanoyl]-3-phenylimidazolidin-2-one
SMILESCC(C)(C)[C@H](CC(=O)N1CCN(c2ccccc2)C1=O)N=[N+]=[N-]
InChIInChI=1S/C16H21N5O2/c1-16(2,3)13(18-19-17)11-14(22)21-10-9-20(15(21)23)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyBQKVZTZMPXDDCJ-ZDUSSCGKSA-N
XLogP3.57
TPSA89.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-azido-4,4-dimethylpentanoyl]-3-phenylimidazolidin-2-one?
The IUPAC name of 1-[(3S)-3-azido-4,4-dimethylpentanoyl]-3-phenylimidazolidin-2-one (CID 101255497) is 1-[(3S)-3-azido-4,4-dimethylpentanoyl]-3-phenylimidazolidin-2-one.
What is the SMILES notation for 1-[(3S)-3-azido-4,4-dimethylpentanoyl]-3-phenylimidazolidin-2-one?
The canonical SMILES for 1-[(3S)-3-azido-4,4-dimethylpentanoyl]-3-phenylimidazolidin-2-one is CC(C)(C)[C@H](CC(=O)N1CCN(c2ccccc2)C1=O)N=[N+]=[N-].
What is the InChIKey of 1-[(3S)-3-azido-4,4-dimethylpentanoyl]-3-phenylimidazolidin-2-one?
The InChIKey is BQKVZTZMPXDDCJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-16(2,3)13(18-19-17)11-14(22)21-10-9-20(15(21)23)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-azido-4,4-dimethylpentanoyl]-3-phenylimidazolidin-2-one?
1-[(3S)-3-azido-4,4-dimethylpentanoyl]-3-phenylimidazolidin-2-one has a molecular weight of 315.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-azido-4,4-dimethylpentanoyl]-3-phenylimidazolidin-2-one is sourced from PubChem (CID 101255497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).