tert-butyl N-[(1R)-2-nitro-1-pyridin-3-ylethyl]carbamate

C12H17N3O4 — CID 101396596

IUPACtert-butyl N-[(1R)-2-nitro-1-pyridin-3-ylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C12H17N3O4/c1-12(2,3)19-11(16)14-10(8-15(17)18)9-5-4-6-13-7-9/h4-7,10H,8H2,1-3H3,(H,14,16)/t10-/m0/s1
InChIKeyJEORSGZPBDCICT-JTQLQIEISA-N
MW267.28 g/mol
LogP1.92
Rot. Bonds4

About tert-butyl N-[(1R)-2-nitro-1-pyridin-3-ylethyl]carbamate

tert-butyl N-[(1R)-2-nitro-1-pyridin-3-ylethyl]carbamate (PubChem CID 101396596) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-nitro-1-pyridin-3-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-nitro-1-pyridin-3-ylethyl]carbamate
PubChem CID101396596
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Nametert-butyl N-[(1R)-2-nitro-1-pyridin-3-ylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C12H17N3O4/c1-12(2,3)19-11(16)14-10(8-15(17)18)9-5-4-6-13-7-9/h4-7,10H,8H2,1-3H3,(H,14,16)/t10-/m0/s1
InChIKeyJEORSGZPBDCICT-JTQLQIEISA-N
XLogP1.92
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate
CID 26601141
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetic acid
CID 26601142
tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate
CID 174569642
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 125452807
tert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate
CID 102432583
tert-butyl N-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-pyridin-3-ylpropyl]carbamate
CID 136601543
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate
CID 164578067
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
tert-butyl N-methyl-N-[2-(methylamino)-2-pyridin-3-ylethyl]carbamate
CID 116861299
chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 165440771
tert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate
CID 107253837

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-nitro-1-pyridin-3-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-nitro-1-pyridin-3-ylethyl]carbamate (CID 101396596) is tert-butyl N-[(1R)-2-nitro-1-pyridin-3-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-nitro-1-pyridin-3-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-nitro-1-pyridin-3-ylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C[N+](=O)[O-])c1cccnc1.
What is the InChIKey of tert-butyl N-[(1R)-2-nitro-1-pyridin-3-ylethyl]carbamate?
The InChIKey is JEORSGZPBDCICT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(2,3)19-11(16)14-10(8-15(17)18)9-5-4-6-13-7-9/h4-7,10H,8H2,1-3H3,(H,14,16)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-2-nitro-1-pyridin-3-ylethyl]carbamate?
tert-butyl N-[(1R)-2-nitro-1-pyridin-3-ylethyl]carbamate has a molecular weight of 267.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-nitro-1-pyridin-3-ylethyl]carbamate is sourced from PubChem (CID 101396596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).