benzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate

C14H17NO3 — CID 11345626

IUPACbenzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2CC1(CO)C2
InChIInChI=1S/C14H17NO3/c16-10-14-6-12(7-14)8-15(14)13(17)18-9-11-4-2-1-3-5-11/h1-5,12,16H,6-10H2
InChIKeyTUCCIXBYNGMHBV-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.78
Rot. Bonds3

About benzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate

benzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 11345626) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is benzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID11345626
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebenzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2CC1(CO)C2
InChIInChI=1S/C14H17NO3/c16-10-14-6-12(7-14)8-15(14)13(17)18-9-11-4-2-1-3-5-11/h1-5,12,16H,6-10H2
InChIKeyTUCCIXBYNGMHBV-UHFFFAOYSA-N
XLogP1.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 1-(azidomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 11161604
(2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 57116212
dibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150335981
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98299558
(2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 134691754
benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 142882665
benzyl 2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 130138481
benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 127264206
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of benzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 11345626) is benzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for benzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for benzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate is O=C(OCc1ccccc1)N1CC2CC1(CO)C2.
What is the InChIKey of benzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is TUCCIXBYNGMHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-10-14-6-12(7-14)8-15(14)13(17)18-9-11-4-2-1-3-5-11/h1-5,12,16H,6-10H2.
What are the key properties of benzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
benzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 11345626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).