1-adamantyl-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone

C22H29NO — CID 51856249

IUPAC1-adamantyl-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1ccccc1[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29NO/c1-15-5-2-3-6-19(15)20-7-4-8-23(20)21(24)22-12-16-9-17(13-22)11-18(10-16)14-22/h2-3,5-6,16-18,20H,4,7-14H2,1H3/t16?,17?,18?,20-,22?/m0/s1
InChIKeyYZGIPKCZOFGMQL-BUMILGAPSA-N
MW323.48 g/mol
LogP4.87
Rot. Bonds2

About 1-adamantyl-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone

1-adamantyl-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone (PubChem CID 51856249) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is 1-adamantyl-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
PubChem CID51856249
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name1-adamantyl-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1ccccc1[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29NO/c1-15-5-2-3-6-19(15)20-7-4-8-23(20)21(24)22-12-16-9-17(13-22)11-18(10-16)14-22/h2-3,5-6,16-18,20H,4,7-14H2,1H3/t16?,17?,18?,20-,22?/m0/s1
InChIKeyYZGIPKCZOFGMQL-BUMILGAPSA-N
XLogP4.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-adamantyl-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 51856008
[1-(aminomethyl)cyclobutyl]-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 115448109
1-adamantyl-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51856452
4-(adamantane-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657233
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
(2S)-2-(2-methylphenyl)-N-phenylpyrrolidine-1-carboxamide
CID 51856075
[(1R,3R)-3-aminocyclopentyl]-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 124678566
[2-(2-methylphenyl)pyrrolidin-1-yl]-thiomorpholin-3-ylmethanone
CID 82908300
[2-(2-methylphenyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone
CID 60947724
2-(cyclopropylmethylamino)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 60947838
3-amino-2,2-dimethyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 115426438
[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 93373362

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone (CID 51856249) is 1-adamantyl-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone is Cc1ccccc1[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is YZGIPKCZOFGMQL-BUMILGAPSA-N. The full InChI is InChI=1S/C22H29NO/c1-15-5-2-3-6-19(15)20-7-4-8-23(20)21(24)22-12-16-9-17(13-22)11-18(10-16)14-22/h2-3,5-6,16-18,20H,4,7-14H2,1H3/t16?,17?,18?,20-,22?/m0/s1.
What are the key properties of 1-adamantyl-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone?
1-adamantyl-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 323.48 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 51856249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).