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

C14H17NO2 — CID 98105075

IUPAC(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESO=C(O)C1[C@@H]2C[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C14H17NO2/c16-14(17)13-11-6-12(13)9-15(8-11)7-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2,(H,16,17)/t11-,12-/m1/s1
InChIKeyAPXGFMMJKBKCDE-VXGBXAGGSA-N
MW231.29 g/mol
LogP1.84
Rot. Bonds3

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

(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid (PubChem CID 98105075) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is (1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
PubChem CID98105075
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESO=C(O)C1[C@@H]2C[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C14H17NO2/c16-14(17)13-11-6-12(13)9-15(8-11)7-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2,(H,16,17)/t11-,12-/m1/s1
InChIKeyAPXGFMMJKBKCDE-VXGBXAGGSA-N
XLogP1.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98126066
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride
CID 154704150
1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea
CID 130943422
(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
(1R,5R,6S,7R)-3-benzyl-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-ol
CID 167380998
3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride
CID 160557029
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562
methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126573947
(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
CID 51614151

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid?
The IUPAC name of (1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid (CID 98105075) is (1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid.
What is the SMILES notation for (1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid?
The canonical SMILES for (1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid is O=C(O)C1[C@@H]2C[C@@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid?
The InChIKey is APXGFMMJKBKCDE-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H17NO2/c16-14(17)13-11-6-12(13)9-15(8-11)7-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2,(H,16,17)/t11-,12-/m1/s1.
What are the key properties of (1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid?
(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid has a molecular weight of 231.29 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid is sourced from PubChem (CID 98105075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).