tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate

C16H21NO4 — CID 10827429

IUPACtert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
SMILESCOc1ccc(CN2C(=O)CC2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)13-9-14(18)17(13)10-11-5-7-12(20-4)8-6-11/h5-8,13H,9-10H2,1-4H3
InChIKeyNECPZICJLAQXPS-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.14
Rot. Bonds4

About tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate

tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate (PubChem CID 10827429) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
PubChem CID10827429
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
SMILESCOc1ccc(CN2C(=O)CC2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)13-9-14(18)17(13)10-11-5-7-12(20-4)8-6-11/h5-8,13H,9-10H2,1-4H3
InChIKeyNECPZICJLAQXPS-UHFFFAOYSA-N
XLogP2.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 13471482
4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 23254565
1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate
CID 134999183
2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde
CID 14543427
1-O-tert-butyl 7-O-methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,7-diazaspiro[3.5]nona-5,8-diene-1,7-dicarboxylate
CID 134997704
ethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate
CID 143641585
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129276127
tert-butyl 1-[(4-chlorophenyl)methyl]aziridine-2-carboxylate
CID 167976398
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 101375186
tert-butyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidine-2-carboxylate
CID 18604780

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate (CID 10827429) is tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate is COc1ccc(CN2C(=O)CC2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is NECPZICJLAQXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(19)13-9-14(18)17(13)10-11-5-7-12(20-4)8-6-11/h5-8,13H,9-10H2,1-4H3.
What are the key properties of tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate?
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.14, 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-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 10827429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).