tert-butyl N-[(1S)-1-[(2R)-1-(4-methylphenyl)-3,4-dioxoazetidin-2-yl]ethyl]carbamate

C17H22N2O4 — CID 10381202

IUPACtert-butyl N-[(1S)-1-[(2R)-1-(4-methylphenyl)-3,4-dioxoazetidin-2-yl]ethyl]carbamate
SMILESCc1ccc(N2C(=O)C(=O)[C@H]2[C@H](C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H22N2O4/c1-10-6-8-12(9-7-10)19-13(14(20)15(19)21)11(2)18-16(22)23-17(3,4)5/h6-9,11,13H,1-5H3,(H,18,22)/t11-,13+/m0/s1
InChIKeyLVTWBCMMPURQPQ-WCQYABFASA-N
MW318.37 g/mol
LogP2.19
Rot. Bonds3

About tert-butyl N-[(1S)-1-[(2R)-1-(4-methylphenyl)-3,4-dioxoazetidin-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[(2R)-1-(4-methylphenyl)-3,4-dioxoazetidin-2-yl]ethyl]carbamate (PubChem CID 10381202) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(2R)-1-(4-methylphenyl)-3,4-dioxoazetidin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(2R)-1-(4-methylphenyl)-3,4-dioxoazetidin-2-yl]ethyl]carbamate
PubChem CID10381202
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nametert-butyl N-[(1S)-1-[(2R)-1-(4-methylphenyl)-3,4-dioxoazetidin-2-yl]ethyl]carbamate
SMILESCc1ccc(N2C(=O)C(=O)[C@H]2[C@H](C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H22N2O4/c1-10-6-8-12(9-7-10)19-13(14(20)15(19)21)11(2)18-16(22)23-17(3,4)5/h6-9,11,13H,1-5H3,(H,18,22)/t11-,13+/m0/s1
InChIKeyLVTWBCMMPURQPQ-WCQYABFASA-N
XLogP2.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R,2S)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]carbamate
CID 126713923
tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 122445967
tert-butyl N-[(1S)-1-[(2R,3S)-1-(4-fluorophenyl)-4-oxo-3-phenylmethoxyazetidin-2-yl]ethyl]carbamate
CID 10364462
tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate
CID 42600656
(1,3-dioxoisoindol-2-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162341735
tert-butyl N-[(1S)-1-[(4R)-3-(4-methoxyphenyl)-2,5-dioxo-1,3-oxazolidin-4-yl]-2-methylpropyl]carbamate
CID 10068224
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
tert-butyl N-[1-[4-(4-methylbenzoyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 55956466
tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate
CID 135055962
tert-butyl N-[(1S)-1-[(4R)-3-(4-methoxyphenyl)-2,5-dioxo-1,3-oxazolidin-4-yl]-3-methylbutyl]carbamate
CID 10000588
tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate
CID 164726165
methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162046424

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(2R)-1-(4-methylphenyl)-3,4-dioxoazetidin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(2R)-1-(4-methylphenyl)-3,4-dioxoazetidin-2-yl]ethyl]carbamate (CID 10381202) is tert-butyl N-[(1S)-1-[(2R)-1-(4-methylphenyl)-3,4-dioxoazetidin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(2R)-1-(4-methylphenyl)-3,4-dioxoazetidin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(2R)-1-(4-methylphenyl)-3,4-dioxoazetidin-2-yl]ethyl]carbamate is Cc1ccc(N2C(=O)C(=O)[C@H]2[C@H](C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(2R)-1-(4-methylphenyl)-3,4-dioxoazetidin-2-yl]ethyl]carbamate?
The InChIKey is LVTWBCMMPURQPQ-WCQYABFASA-N. The full InChI is InChI=1S/C17H22N2O4/c1-10-6-8-12(9-7-10)19-13(14(20)15(19)21)11(2)18-16(22)23-17(3,4)5/h6-9,11,13H,1-5H3,(H,18,22)/t11-,13+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(2R)-1-(4-methylphenyl)-3,4-dioxoazetidin-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[(2R)-1-(4-methylphenyl)-3,4-dioxoazetidin-2-yl]ethyl]carbamate has a molecular weight of 318.37 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(2R)-1-(4-methylphenyl)-3,4-dioxoazetidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 10381202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).