tert-butyl 8-hydroxy-8-propan-2-yl-3-azabicyclo[3.2.1]octane-3-carboxylate

C15H27NO3 — CID 162493695

IUPACtert-butyl 8-hydroxy-8-propan-2-yl-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)C1(O)C2CCC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H27NO3/c1-10(2)15(18)11-6-7-12(15)9-16(8-11)13(17)19-14(3,4)5/h10-12,18H,6-9H2,1-5H3
InChIKeyXEEQVFJQNWENNQ-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.65
Rot. Bonds1

About tert-butyl 8-hydroxy-8-propan-2-yl-3-azabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-hydroxy-8-propan-2-yl-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 162493695) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is tert-butyl 8-hydroxy-8-propan-2-yl-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-hydroxy-8-propan-2-yl-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID162493695
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nametert-butyl 8-hydroxy-8-propan-2-yl-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)C1(O)C2CCC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H27NO3/c1-10(2)15(18)11-6-7-12(15)9-16(8-11)13(17)19-14(3,4)5/h10-12,18H,6-9H2,1-5H3
InChIKeyXEEQVFJQNWENNQ-UHFFFAOYSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 8-hydroxy-8-methyl-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 162493694
tert-butyl 4-hydroxy-3,4,5-trimethylpiperidine-1-carboxylate
CID 162451549
tert-butyl 6-propan-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 156622241
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3R,4R)-4-cyclopropyl-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 118668070
tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 90224767
tert-butyl 3-(1-chloroethyl)azetidine-1-carboxylate
CID 71633200
tert-butyl 3-propan-2-yloxyazetidine-1-carboxylate
CID 59346870
tert-butyl 3-[(1R)-1-aminoethyl]azetidine-1-carboxylate
CID 86332880
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3R)-3-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 130757419

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-hydroxy-8-propan-2-yl-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-hydroxy-8-propan-2-yl-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 162493695) is tert-butyl 8-hydroxy-8-propan-2-yl-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-hydroxy-8-propan-2-yl-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-hydroxy-8-propan-2-yl-3-azabicyclo[3.2.1]octane-3-carboxylate is CC(C)C1(O)C2CCC1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 8-hydroxy-8-propan-2-yl-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is XEEQVFJQNWENNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-10(2)15(18)11-6-7-12(15)9-16(8-11)13(17)19-14(3,4)5/h10-12,18H,6-9H2,1-5H3.
What are the key properties of tert-butyl 8-hydroxy-8-propan-2-yl-3-azabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-hydroxy-8-propan-2-yl-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-hydroxy-8-propan-2-yl-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 162493695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).