(3S,4S)-3-benzoyl-1-tert-butyl-4-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one

C24H27NO3 — CID 164667919

IUPAC(3S,4S)-3-benzoyl-1-tert-butyl-4-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
SMILESC=CC[C@]1(C(=O)c2ccccc2)C(=O)N(C(C)(C)C)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H27NO3/c1-6-16-24(21(26)18-10-8-7-9-11-18)20(25(22(24)27)23(2,3)4)17-12-14-19(28-5)15-13-17/h6-15,20H,1,16H2,2-5H3/t20-,24-/m0/s1
InChIKeyZDTOKBDLQDDMCQ-RDPSFJRHSA-N
MW377.48 g/mol
LogP4.82
Rot. Bonds6

About (3S,4S)-3-benzoyl-1-tert-butyl-4-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one

(3S,4S)-3-benzoyl-1-tert-butyl-4-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one (PubChem CID 164667919) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is (3S,4S)-3-benzoyl-1-tert-butyl-4-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-benzoyl-1-tert-butyl-4-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
PubChem CID164667919
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name(3S,4S)-3-benzoyl-1-tert-butyl-4-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
SMILESC=CC[C@]1(C(=O)c2ccccc2)C(=O)N(C(C)(C)C)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H27NO3/c1-6-16-24(21(26)18-10-8-7-9-11-18)20(25(22(24)27)23(2,3)4)17-12-14-19(28-5)15-13-17/h6-15,20H,1,16H2,2-5H3/t20-,24-/m0/s1
InChIKeyZDTOKBDLQDDMCQ-RDPSFJRHSA-N
XLogP4.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-benzoyl-1-tert-butyl-4-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one?
The IUPAC name of (3S,4S)-3-benzoyl-1-tert-butyl-4-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one (CID 164667919) is (3S,4S)-3-benzoyl-1-tert-butyl-4-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one.
What is the SMILES notation for (3S,4S)-3-benzoyl-1-tert-butyl-4-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one?
The canonical SMILES for (3S,4S)-3-benzoyl-1-tert-butyl-4-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one is C=CC[C@]1(C(=O)c2ccccc2)C(=O)N(C(C)(C)C)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (3S,4S)-3-benzoyl-1-tert-butyl-4-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one?
The InChIKey is ZDTOKBDLQDDMCQ-RDPSFJRHSA-N. The full InChI is InChI=1S/C24H27NO3/c1-6-16-24(21(26)18-10-8-7-9-11-18)20(25(22(24)27)23(2,3)4)17-12-14-19(28-5)15-13-17/h6-15,20H,1,16H2,2-5H3/t20-,24-/m0/s1.
What are the key properties of (3S,4S)-3-benzoyl-1-tert-butyl-4-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one?
(3S,4S)-3-benzoyl-1-tert-butyl-4-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one has a molecular weight of 377.48 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-benzoyl-1-tert-butyl-4-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one is sourced from PubChem (CID 164667919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).