(1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid

C15H19NO3 — CID 98126066

IUPAC(1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESO=C(O)C1[C@H]2COC[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C15H19NO3/c17-15(18)14-12-7-16(8-13(14)10-19-9-12)6-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,17,18)/t12-,13-/m1/s1
InChIKeyMRFVGWXXUZRDTN-CHWSQXEVSA-N
MW261.32 g/mol
LogP1.47
Rot. Bonds3

About (1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid

(1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 98126066) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID98126066
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESO=C(O)C1[C@H]2COC[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C15H19NO3/c17-15(18)14-12-7-16(8-13(14)10-19-9-12)6-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,17,18)/t12-,13-/m1/s1
InChIKeyMRFVGWXXUZRDTN-CHWSQXEVSA-N
XLogP1.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 98105075
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide
CID 97387658
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
(3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67778714
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
(3aS,7S,7aR)-2-benzyl-N,N-dimethyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid)
CID 155848954
(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 129355444
(1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol
CID 98010122
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of (1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid (CID 98126066) is (1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for (1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for (1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid is O=C(O)C1[C@H]2COC[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is MRFVGWXXUZRDTN-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H19NO3/c17-15(18)14-12-7-16(8-13(14)10-19-9-12)6-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,17,18)/t12-,13-/m1/s1.
What are the key properties of (1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid?
(1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 98126066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).