methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate

C17H22N2O6 — CID 14988526

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate
SMILESCOC(=O)C1C(NC(=O)OC(C)(C)C)C(=O)N1OCc1ccccc1
InChIInChI=1S/C17H22N2O6/c1-17(2,3)25-16(22)18-12-13(15(21)23-4)19(14(12)20)24-10-11-8-6-5-7-9-11/h5-9,12-13H,10H2,1-4H3,(H,18,22)
InChIKeyQFGVNFSGZSDSBT-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.40
Rot. Bonds5

About methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate (PubChem CID 14988526) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate
PubChem CID14988526
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate
SMILESCOC(=O)C1C(NC(=O)OC(C)(C)C)C(=O)N1OCc1ccccc1
InChIInChI=1S/C17H22N2O6/c1-17(2,3)25-16(22)18-12-13(15(21)23-4)19(14(12)20)24-10-11-8-6-5-7-9-11/h5-9,12-13H,10H2,1-4H3,(H,18,22)
InChIKeyQFGVNFSGZSDSBT-UHFFFAOYSA-N
XLogP1.40
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
CID 165341882
methyl (5R)-3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 140855268
(4-nitrophenyl)methyl 2-[(2R,3S)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate
CID 70417354
tert-butyl N-(2,2,6,6-tetramethyl-1-phenylmethoxypiperidin-4-yl)carbamate
CID 58420812
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
2-[(2S,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetic acid
CID 18640037
tert-butyl N-[(3S,4R)-1-(4-methoxyphenyl)-2-oxo-4-(2-phenylethyl)azetidin-3-yl]carbamate
CID 10715774
methyl 2-methyl-2-[(2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]oxypropanoate
CID 86744081
(2S,3S,5R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 134363341
benzyl 4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 175798044
methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-2-carboxylate
CID 23470103

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate (CID 14988526) is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate is COC(=O)C1C(NC(=O)OC(C)(C)C)C(=O)N1OCc1ccccc1.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate?
The InChIKey is QFGVNFSGZSDSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-17(2,3)25-16(22)18-12-13(15(21)23-4)19(14(12)20)24-10-11-8-6-5-7-9-11/h5-9,12-13H,10H2,1-4H3,(H,18,22).
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate?
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate is sourced from PubChem (CID 14988526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).