(3S,4S)-3-acetyl-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one

C17H21NO4 — CID 67834766

IUPAC(3S,4S)-3-acetyl-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
SMILESCC(=O)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H21NO4/c1-11(19)14-15(13-10-21-17(2,3)22-13)18(16(14)20)9-12-7-5-4-6-8-12/h4-8,13-15H,9-10H2,1-3H3/t13-,14-,15-/m1/s1
InChIKeyPNMQTTQBGGIVFG-RBSFLKMASA-N
MW303.36 g/mol
LogP1.75
Rot. Bonds4

About (3S,4S)-3-acetyl-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one

(3S,4S)-3-acetyl-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one (PubChem CID 67834766) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3S,4S)-3-acetyl-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-acetyl-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
PubChem CID67834766
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(3S,4S)-3-acetyl-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
SMILESCC(=O)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H21NO4/c1-11(19)14-15(13-10-21-17(2,3)22-13)18(16(14)20)9-12-7-5-4-6-8-12/h4-8,13-15H,9-10H2,1-3H3/t13-,14-,15-/m1/s1
InChIKeyPNMQTTQBGGIVFG-RBSFLKMASA-N
XLogP1.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4S)-3-acetyl-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-acetyl-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one?
The IUPAC name of (3S,4S)-3-acetyl-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one (CID 67834766) is (3S,4S)-3-acetyl-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-acetyl-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3-acetyl-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one is CC(=O)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (3S,4S)-3-acetyl-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one?
The InChIKey is PNMQTTQBGGIVFG-RBSFLKMASA-N. The full InChI is InChI=1S/C17H21NO4/c1-11(19)14-15(13-10-21-17(2,3)22-13)18(16(14)20)9-12-7-5-4-6-8-12/h4-8,13-15H,9-10H2,1-3H3/t13-,14-,15-/m1/s1.
What are the key properties of (3S,4S)-3-acetyl-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one?
(3S,4S)-3-acetyl-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one has a molecular weight of 303.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-acetyl-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one is sourced from PubChem (CID 67834766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).