3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid

C22H27NO3 — CID 130247690

IUPAC3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C(=O)N4CCCC4)(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C22H27NO3/c24-18(23-8-4-5-9-23)21-11-16-10-20(13-21,17-6-2-1-3-7-17)14-22(12-16,15-21)19(25)26/h1-3,6-7,16H,4-5,8-15H2,(H,25,26)
InChIKeyQLYCNQPSOINYCS-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.60
Rot. Bonds3

About 3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid

3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid (PubChem CID 130247690) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid
PubChem CID130247690
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C(=O)N4CCCC4)(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C22H27NO3/c24-18(23-8-4-5-9-23)21-11-16-10-20(13-21,17-6-2-1-3-7-17)14-22(12-16,15-21)19(25)26/h1-3,6-7,16H,4-5,8-15H2,(H,25,26)
InChIKeyQLYCNQPSOINYCS-UHFFFAOYSA-N
XLogP3.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423
(4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone
CID 142519878
azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone
CID 98537815
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid
CID 137435972
1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone
CID 130269344
(3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-pyrrolidin-1-ylmethanone
CID 142519925
3,5-bis(4-hydroxyphenyl)adamantane-1-carboxylic acid
CID 86098572
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
(4-methylpiperidin-1-yl)-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510430
3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone
CID 52990849
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate
CID 42885164
1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one
CID 159393211

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid?
The IUPAC name of 3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid (CID 130247690) is 3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid.
What is the SMILES notation for 3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid?
The canonical SMILES for 3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid is O=C(O)C12CC3CC(C(=O)N4CCCC4)(C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of 3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid?
The InChIKey is QLYCNQPSOINYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c24-18(23-8-4-5-9-23)21-11-16-10-20(13-21,17-6-2-1-3-7-17)14-22(12-16,15-21)19(25)26/h1-3,6-7,16H,4-5,8-15H2,(H,25,26).
What are the key properties of 3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid?
3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid has a molecular weight of 353.46 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid is sourced from PubChem (CID 130247690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).