tert-butyl N-[(2S)-4-diazo-2-methyl-3-oxobutyl]carbamate

C10H17N3O3 — CID 143729973

IUPACtert-butyl N-[(2S)-4-diazo-2-methyl-3-oxobutyl]carbamate
SMILESC[C@@H](CNC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-]
InChIInChI=1S/C10H17N3O3/c1-7(8(14)6-13-11)5-12-9(15)16-10(2,3)4/h6-7H,5H2,1-4H3,(H,12,15)/t7-/m0/s1
InChIKeyURHHHHIIQPNORJ-ZETCQYMHSA-N
MW227.26 g/mol
LogP1.02
Rot. Bonds4

About tert-butyl N-[(2S)-4-diazo-2-methyl-3-oxobutyl]carbamate

tert-butyl N-[(2S)-4-diazo-2-methyl-3-oxobutyl]carbamate (PubChem CID 143729973) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-diazo-2-methyl-3-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-diazo-2-methyl-3-oxobutyl]carbamate
PubChem CID143729973
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Nametert-butyl N-[(2S)-4-diazo-2-methyl-3-oxobutyl]carbamate
SMILESC[C@@H](CNC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-]
InChIInChI=1S/C10H17N3O3/c1-7(8(14)6-13-11)5-12-9(15)16-10(2,3)4/h6-7H,5H2,1-4H3,(H,12,15)/t7-/m0/s1
InChIKeyURHHHHIIQPNORJ-ZETCQYMHSA-N
XLogP1.02
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 ≤ 51.02
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-(1-diazo-5-methyl-2-oxohexan-3-yl)carbamate
CID 3633983
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22996657
ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158437158
tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate
CID 135511827
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
tert-butyl N-(2-azidopropyl)carbamate
CID 23122173
tert-butyl N-[(2R)-2-aminopropyl]carbamate;hydrochloride
CID 53484846
tert-butyl N-[(2R)-3-hydroxy-2,3-dimethylbutyl]carbamate
CID 87400882
tert-butyl N-(2-methyl-3-oxopropyl)carbamate
CID 19791000
tert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate
CID 101058178
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
tert-butyl N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]carbamate
CID 62667302

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-diazo-2-methyl-3-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-diazo-2-methyl-3-oxobutyl]carbamate (CID 143729973) is tert-butyl N-[(2S)-4-diazo-2-methyl-3-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-diazo-2-methyl-3-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-diazo-2-methyl-3-oxobutyl]carbamate is C[C@@H](CNC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(2S)-4-diazo-2-methyl-3-oxobutyl]carbamate?
The InChIKey is URHHHHIIQPNORJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-7(8(14)6-13-11)5-12-9(15)16-10(2,3)4/h6-7H,5H2,1-4H3,(H,12,15)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-diazo-2-methyl-3-oxobutyl]carbamate?
tert-butyl N-[(2S)-4-diazo-2-methyl-3-oxobutyl]carbamate has a molecular weight of 227.26 g/mol, XLogP of 1.02, 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)-4-diazo-2-methyl-3-oxobutyl]carbamate is sourced from PubChem (CID 143729973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).