2-[3-(4-methylphenyl)-1-adamantyl]-1-pyrrolidin-1-ylethanone

C23H31NO — CID 4627883

IUPAC2-[3-(4-methylphenyl)-1-adamantyl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(C23CC4CC(CC(CC(=O)N5CCCC5)(C4)C2)C3)cc1
InChIInChI=1S/C23H31NO/c1-17-4-6-20(7-5-17)23-13-18-10-19(14-23)12-22(11-18,16-23)15-21(25)24-8-2-3-9-24/h4-7,18-19H,2-3,8-16H2,1H3
InChIKeyJBGRADCLZSHDPF-UHFFFAOYSA-N
MW337.51 g/mol
LogP4.85
Rot. Bonds3

About 2-[3-(4-methylphenyl)-1-adamantyl]-1-pyrrolidin-1-ylethanone

2-[3-(4-methylphenyl)-1-adamantyl]-1-pyrrolidin-1-ylethanone (PubChem CID 4627883) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-1-adamantyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-1-adamantyl]-1-pyrrolidin-1-ylethanone
PubChem CID4627883
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Name2-[3-(4-methylphenyl)-1-adamantyl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(C23CC4CC(CC(CC(=O)N5CCCC5)(C4)C2)C3)cc1
InChIInChI=1S/C23H31NO/c1-17-4-6-20(7-5-17)23-13-18-10-19(14-23)12-22(11-18,16-23)15-21(25)24-8-2-3-9-24/h4-7,18-19H,2-3,8-16H2,1H3
InChIKeyJBGRADCLZSHDPF-UHFFFAOYSA-N
XLogP4.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-methyl-2-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]acetamide
CID 98145472
[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine
CID 1377968
N-[[3-(4-methylphenyl)-1-adamantyl]methyl]benzamide
CID 4160024
1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid
CID 98043389
(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 7312500
[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate
CID 88869779
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108534519
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98115320
[3-(1-aminoethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-adamantyl]methanone;hydrochloride
CID 119596106
2-[(5R,7S)-3-phenyl-1-adamantyl]acetamide
CID 27835435

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-1-adamantyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-(4-methylphenyl)-1-adamantyl]-1-pyrrolidin-1-ylethanone (CID 4627883) is 2-[3-(4-methylphenyl)-1-adamantyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-(4-methylphenyl)-1-adamantyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-(4-methylphenyl)-1-adamantyl]-1-pyrrolidin-1-ylethanone is Cc1ccc(C23CC4CC(CC(CC(=O)N5CCCC5)(C4)C2)C3)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-1-adamantyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is JBGRADCLZSHDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO/c1-17-4-6-20(7-5-17)23-13-18-10-19(14-23)12-22(11-18,16-23)15-21(25)24-8-2-3-9-24/h4-7,18-19H,2-3,8-16H2,1H3.
What are the key properties of 2-[3-(4-methylphenyl)-1-adamantyl]-1-pyrrolidin-1-ylethanone?
2-[3-(4-methylphenyl)-1-adamantyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 337.51 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-1-adamantyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 4627883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).