tert-butyl (1R,5S)-3-[[6-[amino(chloro)methyl]-5-nitro-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H25ClN4O5 — CID 176801655

IUPACtert-butyl (1R,5S)-3-[[6-[amino(chloro)methyl]-5-nitro-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc([N+](=O)[O-])c(C(N)Cl)n1)C2
InChIInChI=1S/C18H25ClN4O5/c1-18(2,3)28-17(24)22-10-4-5-11(22)9-12(8-10)27-14-7-6-13(23(25)26)15(21-14)16(19)20/h6-7,10-12,16H,4-5,8-9,20H2,1-3H3/t10-,11+,12?,16?
InChIKeyCNUYYXGIBBGBFA-FVGKDHOHSA-N
MW412.87 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl (1R,5S)-3-[[6-[amino(chloro)methyl]-5-nitro-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[[6-[amino(chloro)methyl]-5-nitro-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176801655) has the molecular formula C18H25ClN4O5 and a molecular weight of 412.87 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[[6-[amino(chloro)methyl]-5-nitro-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[[6-[amino(chloro)methyl]-5-nitro-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID176801655
Molecular FormulaC18H25ClN4O5
Molecular Weight412.87 g/mol
Exact Mass412.15
IUPAC Nametert-butyl (1R,5S)-3-[[6-[amino(chloro)methyl]-5-nitro-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc([N+](=O)[O-])c(C(N)Cl)n1)C2
InChIInChI=1S/C18H25ClN4O5/c1-18(2,3)28-17(24)22-10-4-5-11(22)9-12(8-10)27-14-7-6-13(23(25)26)15(21-14)16(19)20/h6-7,10-12,16H,4-5,8-9,20H2,1-3H3/t10-,11+,12?,16?
InChIKeyCNUYYXGIBBGBFA-FVGKDHOHSA-N
XLogP3.50
TPSA120.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67424518
tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 162372725
tert-butyl 3-[(8-bromo-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 172537094
tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661646
tert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175793111
tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58998512
tert-butyl (1S,5R)-3-[[4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661618
tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11278980
tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176801669
tert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 66882245
tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661604

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[[6-[amino(chloro)methyl]-5-nitro-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[[6-[amino(chloro)methyl]-5-nitro-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 176801655) is tert-butyl (1R,5S)-3-[[6-[amino(chloro)methyl]-5-nitro-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[[6-[amino(chloro)methyl]-5-nitro-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[[6-[amino(chloro)methyl]-5-nitro-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc([N+](=O)[O-])c(C(N)Cl)n1)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-[[6-[amino(chloro)methyl]-5-nitro-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CNUYYXGIBBGBFA-FVGKDHOHSA-N. The full InChI is InChI=1S/C18H25ClN4O5/c1-18(2,3)28-17(24)22-10-4-5-11(22)9-12(8-10)27-14-7-6-13(23(25)26)15(21-14)16(19)20/h6-7,10-12,16H,4-5,8-9,20H2,1-3H3/t10-,11+,12?,16?.
What are the key properties of tert-butyl (1R,5S)-3-[[6-[amino(chloro)methyl]-5-nitro-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[[6-[amino(chloro)methyl]-5-nitro-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 412.87 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[[6-[amino(chloro)methyl]-5-nitro-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176801655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).