tert-butyl N-[2-[(3S)-7-isocyano-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethyl]carbamate

C16H20N4O5 — CID 171717156

IUPACtert-butyl N-[2-[(3S)-7-isocyano-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethyl]carbamate
SMILES[C-]#[N+]c1cc2c(c([N+](=O)[O-])c1)N[C@@H](CCNC(=O)OC(C)(C)C)CO2
InChIInChI=1S/C16H20N4O5/c1-16(2,3)25-15(21)18-6-5-10-9-24-13-8-11(17-4)7-12(20(22)23)14(13)19-10/h7-8,10,19H,5-6,9H2,1-3H3,(H,18,21)/t10-/m0/s1
InChIKeyNUHZGZAHKIMVJI-JTQLQIEISA-N
MW348.36 g/mol
LogP3.23
Rot. Bonds4

About tert-butyl N-[2-[(3S)-7-isocyano-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethyl]carbamate

tert-butyl N-[2-[(3S)-7-isocyano-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethyl]carbamate (PubChem CID 171717156) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is tert-butyl N-[2-[(3S)-7-isocyano-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3S)-7-isocyano-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethyl]carbamate
PubChem CID171717156
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Nametert-butyl N-[2-[(3S)-7-isocyano-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethyl]carbamate
SMILES[C-]#[N+]c1cc2c(c([N+](=O)[O-])c1)N[C@@H](CCNC(=O)OC(C)(C)C)CO2
InChIInChI=1S/C16H20N4O5/c1-16(2,3)25-15(21)18-6-5-10-9-24-13-8-11(17-4)7-12(20(22)23)14(13)19-10/h7-8,10,19H,5-6,9H2,1-3H3,(H,18,21)/t10-/m0/s1
InChIKeyNUHZGZAHKIMVJI-JTQLQIEISA-N
XLogP3.23
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(11S)-2-amino-6-isocyano-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]ethyl]carbamate
CID 171717192
methyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
CID 156754849
tert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate
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tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate
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tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate
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tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
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tert-butyl N-[2-(2-hydrazinyl-4,5-dihydro-1H-imidazol-5-yl)ethyl]carbamate
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CID 171118409
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
tert-butyl N-[2-(4-cyano-2-nitroanilino)ethyl]carbamate
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tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3S)-7-isocyano-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3S)-7-isocyano-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethyl]carbamate (CID 171717156) is tert-butyl N-[2-[(3S)-7-isocyano-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3S)-7-isocyano-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3S)-7-isocyano-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethyl]carbamate is [C-]#[N+]c1cc2c(c([N+](=O)[O-])c1)N[C@@H](CCNC(=O)OC(C)(C)C)CO2.
What is the InChIKey of tert-butyl N-[2-[(3S)-7-isocyano-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethyl]carbamate?
The InChIKey is NUHZGZAHKIMVJI-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20N4O5/c1-16(2,3)25-15(21)18-6-5-10-9-24-13-8-11(17-4)7-12(20(22)23)14(13)19-10/h7-8,10,19H,5-6,9H2,1-3H3,(H,18,21)/t10-/m0/s1.
What are the key properties of tert-butyl N-[2-[(3S)-7-isocyano-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethyl]carbamate?
tert-butyl N-[2-[(3S)-7-isocyano-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethyl]carbamate has a molecular weight of 348.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3S)-7-isocyano-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethyl]carbamate is sourced from PubChem (CID 171717156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).