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

C17H22N2O6 — CID 154477264

IUPACmethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
SMILESCOC(=O)[C@H]1NC(=O)[C@@]1(NC(=O)OC(C)(C)C)OCc1ccccc1
InChIInChI=1S/C17H22N2O6/c1-16(2,3)25-15(22)19-17(12(13(20)23-4)18-14(17)21)24-10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,18,21)(H,19,22)/t12-,17+/m1/s1
InChIKeyQHXCXRNKURQZRG-PXAZEXFGSA-N
MW350.37 g/mol
LogP1.10
Rot. Bonds5

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

methyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyazetidine-2-carboxylate (PubChem CID 154477264) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
PubChem CID154477264
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Namemethyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
SMILESCOC(=O)[C@H]1NC(=O)[C@@]1(NC(=O)OC(C)(C)C)OCc1ccccc1
InChIInChI=1S/C17H22N2O6/c1-16(2,3)25-15(22)19-17(12(13(20)23-4)18-14(17)21)24-10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,18,21)(H,19,22)/t12-,17+/m1/s1
InChIKeyQHXCXRNKURQZRG-PXAZEXFGSA-N
XLogP1.10
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-methyl-2-phenylmethoxycyclobutyl]carbamate
CID 70826140
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid
CID 143333229
tert-butyl N-(1-phenylmethoxy-3-tricyclo[3.3.1.03,7]nonanyl)carbamate
CID 67017894
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate
CID 135027349
trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 15431586
trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11023608
trans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 129418493
tert-butyl N-[1-(2-phenylmethoxyethyl)cyclopropyl]carbamate
CID 118177257
3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936565
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate
CID 14988526

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyazetidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyazetidine-2-carboxylate (CID 154477264) is methyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyazetidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyazetidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyazetidine-2-carboxylate is COC(=O)[C@H]1NC(=O)[C@@]1(NC(=O)OC(C)(C)C)OCc1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyazetidine-2-carboxylate?
The InChIKey is QHXCXRNKURQZRG-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-16(2,3)25-15(22)19-17(12(13(20)23-4)18-14(17)21)24-10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,18,21)(H,19,22)/t12-,17+/m1/s1.
What are the key properties of methyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyazetidine-2-carboxylate?
methyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyazetidine-2-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyazetidine-2-carboxylate is sourced from PubChem (CID 154477264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).