benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C14H17NO3 — CID 98299558

IUPACbenzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]2C(CO)[C@@H]2C1
InChIInChI=1S/C14H17NO3/c16-8-13-11-6-15(7-12(11)13)14(17)18-9-10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/t11-,12-/m1/s1
InChIKeyMLEVENZWZRZDLD-VXGBXAGGSA-N
MW247.29 g/mol
LogP1.49
Rot. Bonds3

About benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 98299558) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID98299558
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebenzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]2C(CO)[C@@H]2C1
InChIInChI=1S/C14H17NO3/c16-8-13-11-6-15(7-12(11)13)14(17)18-9-10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/t11-,12-/m1/s1
InChIKeyMLEVENZWZRZDLD-VXGBXAGGSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate
CID 162343225
benzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70969256
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 160666818
benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate
CID 155921089
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89452994
benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
CID 58473027

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 98299558) is benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is O=C(OCc1ccccc1)N1C[C@H]2C(CO)[C@@H]2C1.
What is the InChIKey of benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is MLEVENZWZRZDLD-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H17NO3/c16-8-13-11-6-15(7-12(11)13)14(17)18-9-10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/t11-,12-/m1/s1.
What are the key properties of benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 98299558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).