tert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate

C10H17N3O3 — CID 101058178

IUPACtert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate
SMILESC[C@@H](CC(=O)C=[N+]=[N-])NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17N3O3/c1-7(5-8(14)6-12-11)13-9(15)16-10(2,3)4/h6-7H,5H2,1-4H3,(H,13,15)/t7-/m0/s1
InChIKeyTYPYMBVJXCVBPA-ZETCQYMHSA-N
MW227.26 g/mol
LogP1.16
Rot. Bonds4

About tert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate (PubChem CID 101058178) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate
PubChem CID101058178
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Nametert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate
SMILESC[C@@H](CC(=O)C=[N+]=[N-])NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17N3O3/c1-7(5-8(14)6-12-11)13-9(15)16-10(2,3)4/h6-7H,5H2,1-4H3,(H,13,15)/t7-/m0/s1
InChIKeyTYPYMBVJXCVBPA-ZETCQYMHSA-N
XLogP1.16
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate
CID 177284674
tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate
CID 135511827
tert-butyl N-(1-diazo-5-methyl-2-oxohexan-3-yl)carbamate
CID 3633983
(4R)-1-diazo-4-[(2-methylpropan-2-yl)oxy]pentan-2-one
CID 90987376
tert-butyl N-[(E)-6-[methoxy(methyl)amino]-4-oxohex-5-en-2-yl]carbamate
CID 23573256
propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22406400
(3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid
CID 178200147
tert-butyl N-[4-(2-methylhydrazinyl)-4-oxobutan-2-yl]carbamate
CID 116849757
tert-butyl N-[(2S)-4-diazo-2-methyl-3-oxobutyl]carbamate
CID 143729973
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952
tert-butyl N-[(2R)-1-(ethylamino)propan-2-yl]carbamate
CID 71301755

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate (CID 101058178) is tert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate is C[C@@H](CC(=O)C=[N+]=[N-])NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate?
The InChIKey is TYPYMBVJXCVBPA-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-7(5-8(14)6-12-11)13-9(15)16-10(2,3)4/h6-7H,5H2,1-4H3,(H,13,15)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate has a molecular weight of 227.26 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate is sourced from PubChem (CID 101058178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).