(1R,2S,5S)-6-benzyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxylic acid

C13H15NO3 — CID 175950094

IUPAC(1R,2S,5S)-6-benzyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC[C@@H]2C[C@H]1N2Cc1ccccc1
InChIInChI=1S/C13H15NO3/c15-13(16)12-11-6-10(8-17-12)14(11)7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16)/t10-,11+,12-/m0/s1
InChIKeyRXMDOSTVYBGXNI-TUAOUCFPSA-N
MW233.27 g/mol
LogP1.11
Rot. Bonds3

About (1R,2S,5S)-6-benzyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxylic acid

(1R,2S,5S)-6-benzyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxylic acid (PubChem CID 175950094) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (1R,2S,5S)-6-benzyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-6-benzyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxylic acid
PubChem CID175950094
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(1R,2S,5S)-6-benzyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC[C@@H]2C[C@H]1N2Cc1ccccc1
InChIInChI=1S/C13H15NO3/c15-13(16)12-11-6-10(8-17-12)14(11)7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16)/t10-,11+,12-/m0/s1
InChIKeyRXMDOSTVYBGXNI-TUAOUCFPSA-N
XLogP1.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S,5R)-6-benzyl-N-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxamide
CID 175950100
2-[(3aS,6aR)-1,3-dibenzyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-d]imidazol-4-yl]-2-oxoacetaldehyde
CID 175071146
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 171937694
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone
CID 171945481
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
2-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-2-yl)acetic acid
CID 83489066
(1R,4R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid
CID 170907049
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone
CID 171950841
(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol
CID 10751259
(1R,3S,5S)-8-benzyl-3-fluoro-8-azabicyclo[3.2.1]octan-2-ol
CID 178126007
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-6-benzyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-6-benzyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxylic acid (CID 175950094) is (1R,2S,5S)-6-benzyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-6-benzyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-6-benzyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxylic acid is O=C(O)[C@H]1OC[C@@H]2C[C@H]1N2Cc1ccccc1.
What is the InChIKey of (1R,2S,5S)-6-benzyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxylic acid?
The InChIKey is RXMDOSTVYBGXNI-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H15NO3/c15-13(16)12-11-6-10(8-17-12)14(11)7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16)/t10-,11+,12-/m0/s1.
What are the key properties of (1R,2S,5S)-6-benzyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxylic acid?
(1R,2S,5S)-6-benzyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-6-benzyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxylic acid is sourced from PubChem (CID 175950094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).