tert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate

C18H21N3O6 — CID 86705252

IUPACtert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate
SMILESC[C@H]1CC(c2ccncc2[N+](=O)[O-])=C[C@@H]2[C@H]1OC(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H21N3O6/c1-10-7-11(12-5-6-19-9-14(12)21(24)25)8-13-15(10)26-16(22)20(13)17(23)27-18(2,3)4/h5-6,8-10,13,15H,7H2,1-4H3/t10-,13+,15-/m0/s1
InChIKeyAYSRDSYGNLSIPD-ZBINZKHDSA-N
MW375.38 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate

tert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate (PubChem CID 86705252) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is tert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate
PubChem CID86705252
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Nametert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate
SMILESC[C@H]1CC(c2ccncc2[N+](=O)[O-])=C[C@@H]2[C@H]1OC(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H21N3O6/c1-10-7-11(12-5-6-19-9-14(12)21(24)25)8-13-15(10)26-16(22)20(13)17(23)27-18(2,3)4/h5-6,8-10,13,15H,7H2,1-4H3/t10-,13+,15-/m0/s1
InChIKeyAYSRDSYGNLSIPD-ZBINZKHDSA-N
XLogP3.54
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine
CID 90006100
tert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
CID 69047240
hydroxy-[1-[(1R,2R,6S)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-methyl-4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl]-2-methylpropan-2-yl]-dimethylsilane
CID 90075778
CID 67130804
CID 67130804
[6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid
CID 67130772
tert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate
CID 59455770
tert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
CID 59226412
tert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate
CID 59332233
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid
CID 86811031
tert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate
CID 90236324
(1S)-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-ol
CID 124565316

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate?
The IUPAC name of tert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate (CID 86705252) is tert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate?
The canonical SMILES for tert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate is C[C@H]1CC(c2ccncc2[N+](=O)[O-])=C[C@@H]2[C@H]1OC(=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate?
The InChIKey is AYSRDSYGNLSIPD-ZBINZKHDSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-10-7-11(12-5-6-19-9-14(12)21(24)25)8-13-15(10)26-16(22)20(13)17(23)27-18(2,3)4/h5-6,8-10,13,15H,7H2,1-4H3/t10-,13+,15-/m0/s1.
What are the key properties of tert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate?
tert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate is sourced from PubChem (CID 86705252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).