benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C16H21NO3 — CID 98043315

IUPACbenzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCc1ccccc1)N1[C@H]2CC[C@H]1CC(CO)C2
InChIInChI=1S/C16H21NO3/c18-10-13-8-14-6-7-15(9-13)17(14)16(19)20-11-12-4-2-1-3-5-12/h1-5,13-15,18H,6-11H2/t14-,15-/m0/s1
InChIKeyBYTYNVIRGLRSME-GJZGRUSLSA-N
MW275.35 g/mol
LogP2.56
Rot. Bonds3

About benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 98043315) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID98043315
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namebenzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCc1ccccc1)N1[C@H]2CC[C@H]1CC(CO)C2
InChIInChI=1S/C16H21NO3/c18-10-13-8-14-6-7-15(9-13)17(14)16(19)20-11-12-4-2-1-3-5-12/h1-5,13-15,18H,6-11H2/t14-,15-/m0/s1
InChIKeyBYTYNVIRGLRSME-GJZGRUSLSA-N
XLogP2.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937053
benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937329
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043320
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl 3-(2-cyclobutylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938793
9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937278
benzyl 3-(2-methylpropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938863
benzyl (1S,5R)-3-[(pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69414258
benzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937255

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 98043315) is benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCc1ccccc1)N1[C@H]2CC[C@H]1CC(CO)C2.
What is the InChIKey of benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BYTYNVIRGLRSME-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H21NO3/c18-10-13-8-14-6-7-15(9-13)17(14)16(19)20-11-12-4-2-1-3-5-12/h1-5,13-15,18H,6-11H2/t14-,15-/m0/s1.
What are the key properties of benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 98043315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).