tert-butyl (1S,5R)-6-(2-methoxy-5-methoxycarbonyl-4-nitroanilino)-3-azabicyclo[3.1.1]heptane-3-carboxylate

C20H27N3O7 — CID 156656670

IUPACtert-butyl (1S,5R)-6-(2-methoxy-5-methoxycarbonyl-4-nitroanilino)-3-azabicyclo[3.1.1]heptane-3-carboxylate
SMILESCOC(=O)c1cc(NC2[C@@H]3C[C@H]2CN(C(=O)OC(C)(C)C)C3)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H27N3O7/c1-20(2,3)30-19(25)22-9-11-6-12(10-22)17(11)21-14-7-13(18(24)29-5)15(23(26)27)8-16(14)28-4/h7-8,11-12,17,21H,6,9-10H2,1-5H3/t11-,12+,17?
InChIKeyFOKYHAWEIOJMMJ-GTKHYJCHSA-N
MW421.45 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl (1S,5R)-6-(2-methoxy-5-methoxycarbonyl-4-nitroanilino)-3-azabicyclo[3.1.1]heptane-3-carboxylate

tert-butyl (1S,5R)-6-(2-methoxy-5-methoxycarbonyl-4-nitroanilino)-3-azabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 156656670) has the molecular formula C20H27N3O7 and a molecular weight of 421.45 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-(2-methoxy-5-methoxycarbonyl-4-nitroanilino)-3-azabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-(2-methoxy-5-methoxycarbonyl-4-nitroanilino)-3-azabicyclo[3.1.1]heptane-3-carboxylate
PubChem CID156656670
Molecular FormulaC20H27N3O7
Molecular Weight421.45 g/mol
Exact Mass421.18
IUPAC Nametert-butyl (1S,5R)-6-(2-methoxy-5-methoxycarbonyl-4-nitroanilino)-3-azabicyclo[3.1.1]heptane-3-carboxylate
SMILESCOC(=O)c1cc(NC2[C@@H]3C[C@H]2CN(C(=O)OC(C)(C)C)C3)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H27N3O7/c1-20(2,3)30-19(25)22-9-11-6-12(10-22)17(11)21-14-7-13(18(24)29-5)15(23(26)27)8-16(14)28-4/h7-8,11-12,17,21H,6,9-10H2,1-5H3/t11-,12+,17?
InChIKeyFOKYHAWEIOJMMJ-GTKHYJCHSA-N
XLogP3.06
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate
CID 158998230
tert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175884049
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
CID 103748376
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate
CID 63303231
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate
CID 67126474
tert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 178015628
tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 168874453

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-(2-methoxy-5-methoxycarbonyl-4-nitroanilino)-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-(2-methoxy-5-methoxycarbonyl-4-nitroanilino)-3-azabicyclo[3.1.1]heptane-3-carboxylate (CID 156656670) is tert-butyl (1S,5R)-6-(2-methoxy-5-methoxycarbonyl-4-nitroanilino)-3-azabicyclo[3.1.1]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-(2-methoxy-5-methoxycarbonyl-4-nitroanilino)-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-(2-methoxy-5-methoxycarbonyl-4-nitroanilino)-3-azabicyclo[3.1.1]heptane-3-carboxylate is COC(=O)c1cc(NC2[C@@H]3C[C@H]2CN(C(=O)OC(C)(C)C)C3)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl (1S,5R)-6-(2-methoxy-5-methoxycarbonyl-4-nitroanilino)-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The InChIKey is FOKYHAWEIOJMMJ-GTKHYJCHSA-N. The full InChI is InChI=1S/C20H27N3O7/c1-20(2,3)30-19(25)22-9-11-6-12(10-22)17(11)21-14-7-13(18(24)29-5)15(23(26)27)8-16(14)28-4/h7-8,11-12,17,21H,6,9-10H2,1-5H3/t11-,12+,17?.
What are the key properties of tert-butyl (1S,5R)-6-(2-methoxy-5-methoxycarbonyl-4-nitroanilino)-3-azabicyclo[3.1.1]heptane-3-carboxylate?
tert-butyl (1S,5R)-6-(2-methoxy-5-methoxycarbonyl-4-nitroanilino)-3-azabicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-(2-methoxy-5-methoxycarbonyl-4-nitroanilino)-3-azabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 156656670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).