tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate

C16H21NO4 — CID 59452083

IUPACtert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
SMILESCOC(=O)c1ccc(C2CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-9-13(10-17)11-5-7-12(8-6-11)14(18)20-4/h5-8,13H,9-10H2,1-4H3
InChIKeyXCWMIUDKARCVOU-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.81
Rot. Bonds2

About tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate

tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate (PubChem CID 59452083) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
PubChem CID59452083
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
SMILESCOC(=O)c1ccc(C2CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-9-13(10-17)11-5-7-12(8-6-11)14(18)20-4/h5-8,13H,9-10H2,1-4H3
InChIKeyXCWMIUDKARCVOU-UHFFFAOYSA-N
XLogP2.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate
CID 138971510
tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate
CID 162625061
tert-butyl 3-(4-nitrosophenyl)azetidine-1-carboxylate
CID 177364546
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
tert-butyl (3S,5R)-4-[2-(4-methoxycarbonylphenyl)ethyl]-3,5-dimethylpiperazine-1-carboxylate
CID 134413669
tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate
CID 177300820
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate (CID 59452083) is tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate is COC(=O)c1ccc(C2CN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate?
The InChIKey is XCWMIUDKARCVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-9-13(10-17)11-5-7-12(8-6-11)14(18)20-4/h5-8,13H,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate?
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate is sourced from PubChem (CID 59452083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).