2-benzhydryl-2-azaspiro[3.3]heptane-7-carboxylic acid

C20H21NO2 — CID 123168994

IUPAC2-benzhydryl-2-azaspiro[3.3]heptane-7-carboxylic acid
SMILESO=C(O)C1CCC12CN(C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C20H21NO2/c22-19(23)17-11-12-20(17)13-21(14-20)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,22,23)
InChIKeyCURLWTKHLWRMEK-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.57
Rot. Bonds4

About 2-benzhydryl-2-azaspiro[3.3]heptane-7-carboxylic acid

2-benzhydryl-2-azaspiro[3.3]heptane-7-carboxylic acid (PubChem CID 123168994) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-benzhydryl-2-azaspiro[3.3]heptane-7-carboxylic acid.

Molecular Properties

Compound Name2-benzhydryl-2-azaspiro[3.3]heptane-7-carboxylic acid
PubChem CID123168994
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name2-benzhydryl-2-azaspiro[3.3]heptane-7-carboxylic acid
SMILESO=C(O)C1CCC12CN(C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C20H21NO2/c22-19(23)17-11-12-20(17)13-21(14-20)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,22,23)
InChIKeyCURLWTKHLWRMEK-UHFFFAOYSA-N
XLogP3.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol
CID 10568359
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CID 3536798
(1-benzhydrylazetidin-3-yl)-cyclopropylcarbamic acid
CID 69107586
2-(1-benzhydryl-3-hydroxyazetidin-3-yl)-3,3-dimethylbutanoic acid
CID 67051529
2-(5-benzhydryl-5-azaspiro[2.3]hexan-2-yl)acetonitrile
CID 156555263
(1-benzhydryl-3-methylazetidin-3-yl)methylcarbamic acid
CID 66953063
(3S)-1-benzhydryl-2-oxopyrrolidine-3-carboxylic acid
CID 125116655
1-benzhydryl-3-(sulfanylmethyl)azetidin-3-ol
CID 89059165
2-(5-azaspiro[2.3]hexan-5-yl)-2-phenylacetic acid
CID 79687237
5-benzhydryl-2-methyl-1-oxa-5-azaspiro[2.3]hexane
CID 167092209
[5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl] acetate
CID 22417117
(1S,5S)-3-benzhydryl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
CID 6355846

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-2-azaspiro[3.3]heptane-7-carboxylic acid?
The IUPAC name of 2-benzhydryl-2-azaspiro[3.3]heptane-7-carboxylic acid (CID 123168994) is 2-benzhydryl-2-azaspiro[3.3]heptane-7-carboxylic acid.
What is the SMILES notation for 2-benzhydryl-2-azaspiro[3.3]heptane-7-carboxylic acid?
The canonical SMILES for 2-benzhydryl-2-azaspiro[3.3]heptane-7-carboxylic acid is O=C(O)C1CCC12CN(C(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 2-benzhydryl-2-azaspiro[3.3]heptane-7-carboxylic acid?
The InChIKey is CURLWTKHLWRMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c22-19(23)17-11-12-20(17)13-21(14-20)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,22,23).
What are the key properties of 2-benzhydryl-2-azaspiro[3.3]heptane-7-carboxylic acid?
2-benzhydryl-2-azaspiro[3.3]heptane-7-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-2-azaspiro[3.3]heptane-7-carboxylic acid is sourced from PubChem (CID 123168994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).