tert-butyl 3-hydroxy-3-pentan-3-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate

C18H33NO3 — CID 171952739

IUPACtert-butyl 3-hydroxy-3-pentan-3-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCC(CC)C1(O)CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO3/c1-6-13(7-2)18(21)11-14-9-8-10-15(12-18)19(14)16(20)22-17(3,4)5/h13-15,21H,6-12H2,1-5H3
InChIKeyLRRVVFFSGXWXNM-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.11
Rot. Bonds3

About tert-butyl 3-hydroxy-3-pentan-3-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-hydroxy-3-pentan-3-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171952739) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-pentan-3-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-pentan-3-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171952739
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nametert-butyl 3-hydroxy-3-pentan-3-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCC(CC)C1(O)CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO3/c1-6-13(7-2)18(21)11-14-9-8-10-15(12-18)19(14)16(20)22-17(3,4)5/h13-15,21H,6-12H2,1-5H3
InChIKeyLRRVVFFSGXWXNM-UHFFFAOYSA-N
XLogP4.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 137333297
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 3-[2-(diethylamino)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957557
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
3-amino-9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 171936433
tert-butyl (1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98048603
tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263
tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964338
tert-butyl 3-cyclopropyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953219
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961986

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-pentan-3-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-pentan-3-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171952739) is tert-butyl 3-hydroxy-3-pentan-3-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-pentan-3-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-pentan-3-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCC(CC)C1(O)CC2CCCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-3-pentan-3-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is LRRVVFFSGXWXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-6-13(7-2)18(21)11-14-9-8-10-15(12-18)19(14)16(20)22-17(3,4)5/h13-15,21H,6-12H2,1-5H3.
What are the key properties of tert-butyl 3-hydroxy-3-pentan-3-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-hydroxy-3-pentan-3-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-pentan-3-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171952739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).