tert-butyl 1-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)azetidine-3-carboxylate

C23H30N2O4 — CID 154802583

IUPACtert-butyl 1-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)azetidine-3-carboxylate
SMILESC=CC(=O)N1CCC(C(=O)N2CC(C(=O)OC(C)(C)C)C2)(c2ccccc2)CC1
InChIInChI=1S/C23H30N2O4/c1-5-19(26)24-13-11-23(12-14-24,18-9-7-6-8-10-18)21(28)25-15-17(16-25)20(27)29-22(2,3)4/h5-10,17H,1,11-16H2,2-4H3
InChIKeyUJSWGRVWMVQMMV-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.53
Rot. Bonds4

About tert-butyl 1-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)azetidine-3-carboxylate

tert-butyl 1-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)azetidine-3-carboxylate (PubChem CID 154802583) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is tert-butyl 1-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)azetidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)azetidine-3-carboxylate
PubChem CID154802583
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Nametert-butyl 1-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)azetidine-3-carboxylate
SMILESC=CC(=O)N1CCC(C(=O)N2CC(C(=O)OC(C)(C)C)C2)(c2ccccc2)CC1
InChIInChI=1S/C23H30N2O4/c1-5-19(26)24-13-11-23(12-14-24,18-9-7-6-8-10-18)21(28)25-15-17(16-25)20(27)29-22(2,3)4/h5-10,17H,1,11-16H2,2-4H3
InChIKeyUJSWGRVWMVQMMV-UHFFFAOYSA-N
XLogP2.53
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 67422951
1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one
CID 166407399
tert-butyl 4-phenyl-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 22741767
(3aS,7aR)-1-methyl-5-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 167875693
1-[4-[(3S)-3-methylthiomorpholine-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one
CID 167766544
tert-butyl 4-(morpholine-4-carbonyl)-4-phenylpiperidine-1-carboxylate
CID 67341747
1-ethyl-4-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-1,4-diazepan-2-one
CID 166405931
methyl 1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxylate
CID 78968034
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 4892293
tert-butyl 4-ethenyl-4-phenylpiperidine-1-carboxylate
CID 25133272
benzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate
CID 166412679
2-methyl-2-phenyl-1-[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 75402758

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)azetidine-3-carboxylate?
The IUPAC name of tert-butyl 1-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)azetidine-3-carboxylate (CID 154802583) is tert-butyl 1-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)azetidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)azetidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)azetidine-3-carboxylate is C=CC(=O)N1CCC(C(=O)N2CC(C(=O)OC(C)(C)C)C2)(c2ccccc2)CC1.
What is the InChIKey of tert-butyl 1-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)azetidine-3-carboxylate?
The InChIKey is UJSWGRVWMVQMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-5-19(26)24-13-11-23(12-14-24,18-9-7-6-8-10-18)21(28)25-15-17(16-25)20(27)29-22(2,3)4/h5-10,17H,1,11-16H2,2-4H3.
What are the key properties of tert-butyl 1-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)azetidine-3-carboxylate?
tert-butyl 1-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)azetidine-3-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)azetidine-3-carboxylate is sourced from PubChem (CID 154802583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).