tert-butyl 3-methyl-3-(4-pentan-3-ylbenzoyl)azetidine-1-carboxylate

C21H31NO3 — CID 168787841

IUPACtert-butyl 3-methyl-3-(4-pentan-3-ylbenzoyl)azetidine-1-carboxylate
SMILESCCC(CC)c1ccc(C(=O)C2(C)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C21H31NO3/c1-7-15(8-2)16-9-11-17(12-10-16)18(23)21(6)13-22(14-21)19(24)25-20(3,4)5/h9-12,15H,7-8,13-14H2,1-6H3
InChIKeyZUZCGBNOLCNHSP-UHFFFAOYSA-N
MW345.48 g/mol
LogP5.03
Rot. Bonds5

About tert-butyl 3-methyl-3-(4-pentan-3-ylbenzoyl)azetidine-1-carboxylate

tert-butyl 3-methyl-3-(4-pentan-3-ylbenzoyl)azetidine-1-carboxylate (PubChem CID 168787841) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is tert-butyl 3-methyl-3-(4-pentan-3-ylbenzoyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-3-(4-pentan-3-ylbenzoyl)azetidine-1-carboxylate
PubChem CID168787841
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Nametert-butyl 3-methyl-3-(4-pentan-3-ylbenzoyl)azetidine-1-carboxylate
SMILESCCC(CC)c1ccc(C(=O)C2(C)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C21H31NO3/c1-7-15(8-2)16-9-11-17(12-10-16)18(23)21(6)13-22(14-21)19(24)25-20(3,4)5/h9-12,15H,7-8,13-14H2,1-6H3
InChIKeyZUZCGBNOLCNHSP-UHFFFAOYSA-N
XLogP5.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.48
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-methyl-3-(naphthalene-2-carbonyl)azetidine-1-carboxylate
CID 168787887
tert-butyl 3-ethoxy-3-(4-propan-2-ylphenyl)azetidine-1-carboxylate
CID 146552213
tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
CID 80605458
tert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate
CID 90219761
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CID 130003362
tert-butyl 3-[methoxy(methyl)carbamoyl]-3-methylazetidine-1-carboxylate
CID 162509759
tert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate
CID 178013714
4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid
CID 22076886
1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952
tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate
CID 58530249
tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate
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tert-butyl 3-ethoxy-3-hydroxyazetidine-1-carboxylate
CID 150244500

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-3-(4-pentan-3-ylbenzoyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-3-(4-pentan-3-ylbenzoyl)azetidine-1-carboxylate (CID 168787841) is tert-butyl 3-methyl-3-(4-pentan-3-ylbenzoyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-3-(4-pentan-3-ylbenzoyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-3-(4-pentan-3-ylbenzoyl)azetidine-1-carboxylate is CCC(CC)c1ccc(C(=O)C2(C)CN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-methyl-3-(4-pentan-3-ylbenzoyl)azetidine-1-carboxylate?
The InChIKey is ZUZCGBNOLCNHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-7-15(8-2)16-9-11-17(12-10-16)18(23)21(6)13-22(14-21)19(24)25-20(3,4)5/h9-12,15H,7-8,13-14H2,1-6H3.
What are the key properties of tert-butyl 3-methyl-3-(4-pentan-3-ylbenzoyl)azetidine-1-carboxylate?
tert-butyl 3-methyl-3-(4-pentan-3-ylbenzoyl)azetidine-1-carboxylate has a molecular weight of 345.48 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-3-(4-pentan-3-ylbenzoyl)azetidine-1-carboxylate is sourced from PubChem (CID 168787841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).