tert-butyl 3-chloro-2-oxo-1,4-diphenylazetidine-3-carboxylate

C20H20ClNO3 — CID 602670

IUPACtert-butyl 3-chloro-2-oxo-1,4-diphenylazetidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cl)C(=O)N(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C20H20ClNO3/c1-19(2,3)25-18(24)20(21)16(14-10-6-4-7-11-14)22(17(20)23)15-12-8-5-9-13-15/h4-13,16H,1-3H3
InChIKeyHUDLWMAPXSGMQT-UHFFFAOYSA-N
MW357.84 g/mol
LogP4.09
Rot. Bonds3

About tert-butyl 3-chloro-2-oxo-1,4-diphenylazetidine-3-carboxylate

tert-butyl 3-chloro-2-oxo-1,4-diphenylazetidine-3-carboxylate (PubChem CID 602670) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is tert-butyl 3-chloro-2-oxo-1,4-diphenylazetidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-chloro-2-oxo-1,4-diphenylazetidine-3-carboxylate
PubChem CID602670
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Nametert-butyl 3-chloro-2-oxo-1,4-diphenylazetidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cl)C(=O)N(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C20H20ClNO3/c1-19(2,3)25-18(24)20(21)16(14-10-6-4-7-11-14)22(17(20)23)15-12-8-5-9-13-15/h4-13,16H,1-3H3
InChIKeyHUDLWMAPXSGMQT-UHFFFAOYSA-N
XLogP4.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-chloro-2-oxo-1,4-diphenylazetidine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-hydroxy-2-oxo-1,4-diphenylazetidine-3-carboxylate
CID 102070722
trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 102122342
(3R,4S)-3-ethenyl-3-(2-hydroxypropan-2-yl)-1,4-diphenylazetidin-2-one
CID 101377404
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
(3R,4S)-3-hydroxy-1,4-diphenyl-3-propan-2-ylazetidin-2-one
CID 15419094
methyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-1,4-diphenylazetidine-3-carboxylate
CID 57225843
5-O-tert-butyl 3-O-methyl 1,2,6-tritert-butyl-4-phenyl-3-azatricyclo[3.1.0.02,6]hexane-3,5-dicarboxylate
CID 14196151
tert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate
CID 67524570
ethyl (2S,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868335
ethyl (2R,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868336
1-(4-tert-butylphenyl)-3,3,4-triphenylazetidin-2-one
CID 156769472
1,4-diphenyl-3,3-dipropylazetidin-2-one
CID 70304268

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-2-oxo-1,4-diphenylazetidine-3-carboxylate?
The IUPAC name of tert-butyl 3-chloro-2-oxo-1,4-diphenylazetidine-3-carboxylate (CID 602670) is tert-butyl 3-chloro-2-oxo-1,4-diphenylazetidine-3-carboxylate.
What is the SMILES notation for tert-butyl 3-chloro-2-oxo-1,4-diphenylazetidine-3-carboxylate?
The canonical SMILES for tert-butyl 3-chloro-2-oxo-1,4-diphenylazetidine-3-carboxylate is CC(C)(C)OC(=O)C1(Cl)C(=O)N(c2ccccc2)C1c1ccccc1.
What is the InChIKey of tert-butyl 3-chloro-2-oxo-1,4-diphenylazetidine-3-carboxylate?
The InChIKey is HUDLWMAPXSGMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-19(2,3)25-18(24)20(21)16(14-10-6-4-7-11-14)22(17(20)23)15-12-8-5-9-13-15/h4-13,16H,1-3H3.
What are the key properties of tert-butyl 3-chloro-2-oxo-1,4-diphenylazetidine-3-carboxylate?
tert-butyl 3-chloro-2-oxo-1,4-diphenylazetidine-3-carboxylate has a molecular weight of 357.84 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-2-oxo-1,4-diphenylazetidine-3-carboxylate is sourced from PubChem (CID 602670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).