(4S)-1-(2,2-dimethylbut-3-enoyl)-4-phenylazetidin-2-one

C15H17NO2 — CID 121437454

IUPAC(4S)-1-(2,2-dimethylbut-3-enoyl)-4-phenylazetidin-2-one
SMILESC=CC(C)(C)C(=O)N1C(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C15H17NO2/c1-4-15(2,3)14(18)16-12(10-13(16)17)11-8-6-5-7-9-11/h4-9,12H,1,10H2,2-3H3/t12-/m0/s1
InChIKeyZGEZKSDHWVMPMO-LBPRGKRZSA-N
MW243.31 g/mol
LogP2.70
Rot. Bonds3

About (4S)-1-(2,2-dimethylbut-3-enoyl)-4-phenylazetidin-2-one

(4S)-1-(2,2-dimethylbut-3-enoyl)-4-phenylazetidin-2-one (PubChem CID 121437454) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (4S)-1-(2,2-dimethylbut-3-enoyl)-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(4S)-1-(2,2-dimethylbut-3-enoyl)-4-phenylazetidin-2-one
PubChem CID121437454
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(4S)-1-(2,2-dimethylbut-3-enoyl)-4-phenylazetidin-2-one
SMILESC=CC(C)(C)C(=O)N1C(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C15H17NO2/c1-4-15(2,3)14(18)16-12(10-13(16)17)11-8-6-5-7-9-11/h4-9,12H,1,10H2,2-3H3/t12-/m0/s1
InChIKeyZGEZKSDHWVMPMO-LBPRGKRZSA-N
XLogP2.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
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 (4S)-1-(2,2-dimethylbut-3-enoyl)-4-phenylazetidin-2-one?
The IUPAC name of (4S)-1-(2,2-dimethylbut-3-enoyl)-4-phenylazetidin-2-one (CID 121437454) is (4S)-1-(2,2-dimethylbut-3-enoyl)-4-phenylazetidin-2-one.
What is the SMILES notation for (4S)-1-(2,2-dimethylbut-3-enoyl)-4-phenylazetidin-2-one?
The canonical SMILES for (4S)-1-(2,2-dimethylbut-3-enoyl)-4-phenylazetidin-2-one is C=CC(C)(C)C(=O)N1C(=O)C[C@H]1c1ccccc1.
What is the InChIKey of (4S)-1-(2,2-dimethylbut-3-enoyl)-4-phenylazetidin-2-one?
The InChIKey is ZGEZKSDHWVMPMO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17NO2/c1-4-15(2,3)14(18)16-12(10-13(16)17)11-8-6-5-7-9-11/h4-9,12H,1,10H2,2-3H3/t12-/m0/s1.
What are the key properties of (4S)-1-(2,2-dimethylbut-3-enoyl)-4-phenylazetidin-2-one?
(4S)-1-(2,2-dimethylbut-3-enoyl)-4-phenylazetidin-2-one has a molecular weight of 243.31 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2,2-dimethylbut-3-enoyl)-4-phenylazetidin-2-one is sourced from PubChem (CID 121437454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).