tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H25ClN2O4 — CID 70661646

IUPACtert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)c1cc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)ncc1Cl
InChIInChI=1S/C19H25ClN2O4/c1-11(23)15-9-17(21-10-16(15)20)25-14-7-12-5-6-13(8-14)22(12)18(24)26-19(2,3)4/h9-10,12-14H,5-8H2,1-4H3/t12-,13+,14?
InChIKeyYDDCUFIOGFRZPP-PBWFPOADSA-N
MW380.87 g/mol
LogP4.25
Rot. Bonds3

About tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70661646) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70661646
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Nametert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)c1cc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)ncc1Cl
InChIInChI=1S/C19H25ClN2O4/c1-11(23)15-9-17(21-10-16(15)20)25-14-7-12-5-6-13(8-14)22(12)18(24)26-19(2,3)4/h9-10,12-14H,5-8H2,1-4H3/t12-,13+,14?
InChIKeyYDDCUFIOGFRZPP-PBWFPOADSA-N
XLogP4.25
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

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 (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
tert-butyl (1S,5R)-3-[[4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661618
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-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118361873
tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 114256365
tert-butyl (1S,5R)-7-[(6-chloro-4-iodo-3-pyridinyl)oxy]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 175773865
tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 162372725
tert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane
CID 158018602
tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661604
tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 126732829
tert-butyl 3-[(8-bromo-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 172537094

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70661646) is tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(=O)c1cc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)ncc1Cl.
What is the InChIKey of tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YDDCUFIOGFRZPP-PBWFPOADSA-N. The full InChI is InChI=1S/C19H25ClN2O4/c1-11(23)15-9-17(21-10-16(15)20)25-14-7-12-5-6-13(8-14)22(12)18(24)26-19(2,3)4/h9-10,12-14H,5-8H2,1-4H3/t12-,13+,14?.
What are the key properties of tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 380.87 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70661646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).