benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H27NO3 — CID 171952514

IUPACbenzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)CC1(O)CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO3/c1-14(2)10-19(22)11-16-8-9-17(12-19)20(16)18(21)23-13-15-6-4-3-5-7-15/h3-7,14,16-17,22H,8-13H2,1-2H3
InChIKeyGCDIGUAPLWXFPW-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.73
Rot. Bonds4

About benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171952514) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171952514
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Namebenzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)CC1(O)CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO3/c1-14(2)10-19(22)11-16-8-9-17(12-19)20(16)18(21)23-13-15-6-4-3-5-7-15/h3-7,14,16-17,22H,8-13H2,1-2H3
InChIKeyGCDIGUAPLWXFPW-UHFFFAOYSA-N
XLogP3.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-hydroxy-3-(4-methylpentyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952136
benzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952420
benzyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964156
benzyl 3-(cyclopentylmethyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951971
benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952431
benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171965013
benzyl 3-hydroxy-3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952862
benzyl 3-hydroxy-3-[2-(2-methoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963537
benzyl 4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxylate
CID 134164536
benzyl 3-hydroxy-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962074
benzyl 3-hydroxy-3-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960171
benzyl 3-hydroxy-3-[(2,3,4-trifluorophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955677

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171952514) is benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)CC1(O)CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GCDIGUAPLWXFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-14(2)10-19(22)11-16-8-9-17(12-19)20(16)18(21)23-13-15-6-4-3-5-7-15/h3-7,14,16-17,22H,8-13H2,1-2H3.
What are the key properties of benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171952514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).