methyl N-[(2S)-3,3-dimethyl-1-nitrobutan-2-yl]carbamate

C8H16N2O4 — CID 24867821

IUPACmethyl N-[(2S)-3,3-dimethyl-1-nitrobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C8H16N2O4/c1-8(2,3)6(5-10(12)13)9-7(11)14-4/h6H,5H2,1-4H3,(H,9,11)/t6-/m1/s1
InChIKeyZTAGIXHWUSUEAC-ZCFIWIBFSA-N
MW204.23 g/mol
LogP1.03
Rot. Bonds3

About methyl N-[(2S)-3,3-dimethyl-1-nitrobutan-2-yl]carbamate

methyl N-[(2S)-3,3-dimethyl-1-nitrobutan-2-yl]carbamate (PubChem CID 24867821) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is methyl N-[(2S)-3,3-dimethyl-1-nitrobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3,3-dimethyl-1-nitrobutan-2-yl]carbamate
PubChem CID24867821
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Namemethyl N-[(2S)-3,3-dimethyl-1-nitrobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C8H16N2O4/c1-8(2,3)6(5-10(12)13)9-7(11)14-4/h6H,5H2,1-4H3,(H,9,11)/t6-/m1/s1
InChIKeyZTAGIXHWUSUEAC-ZCFIWIBFSA-N
XLogP1.03
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-(1-hydroxy-3,3-dimethylbutan-2-yl)carbamate
CID 123513479
methyl N-[1-(methoxycarbonylamino)-3,3-dimethylbutan-2-yl]carbamate
CID 20805046
methyl N-(2,2,6-trimethylheptan-3-yl)carbamate
CID 59664754
dimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate
CID 134952157
methyl N-[(3R)-2,2-dimethyl-4-oxopentan-3-yl]carbamate
CID 58257381
tert-butyl N-(1-hydroxy-3,3-dimethylbutan-2-yl)carbamate
CID 5067288
3,3-dimethyl-1-nitrobutan-2-ol
CID 13023786
(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoate
CID 27282404
tert-butyl N-[(1R)-1-cyclohexyl-2-nitroethyl]carbamate
CID 71474893
ethyl (3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoate
CID 71546484
tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate
CID 59458915
2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 10330133

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3,3-dimethyl-1-nitrobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3,3-dimethyl-1-nitrobutan-2-yl]carbamate (CID 24867821) is methyl N-[(2S)-3,3-dimethyl-1-nitrobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3,3-dimethyl-1-nitrobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3,3-dimethyl-1-nitrobutan-2-yl]carbamate is COC(=O)N[C@H](C[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-3,3-dimethyl-1-nitrobutan-2-yl]carbamate?
The InChIKey is ZTAGIXHWUSUEAC-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-8(2,3)6(5-10(12)13)9-7(11)14-4/h6H,5H2,1-4H3,(H,9,11)/t6-/m1/s1.
What are the key properties of methyl N-[(2S)-3,3-dimethyl-1-nitrobutan-2-yl]carbamate?
methyl N-[(2S)-3,3-dimethyl-1-nitrobutan-2-yl]carbamate has a molecular weight of 204.23 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3,3-dimethyl-1-nitrobutan-2-yl]carbamate is sourced from PubChem (CID 24867821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).