1-[(3S)-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one

C21H30N2O2 — CID 95341284

IUPAC1-[(3S)-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H](C(=O)N2CCC[C@H]2Cc2ccc(C)cc2)C1
InChIInChI=1S/C21H30N2O2/c1-3-20(24)22-12-4-6-18(15-22)21(25)23-13-5-7-19(23)14-17-10-8-16(2)9-11-17/h8-11,18-19H,3-7,12-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyLCCJOFQLXZKDPM-OALUTQOASA-N
MW342.48 g/mol
LogP3.18
Rot. Bonds4

About 1-[(3S)-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one

1-[(3S)-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one (PubChem CID 95341284) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[(3S)-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one
PubChem CID95341284
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-[(3S)-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H](C(=O)N2CCC[C@H]2Cc2ccc(C)cc2)C1
InChIInChI=1S/C21H30N2O2/c1-3-20(24)22-12-4-6-18(15-22)21(25)23-13-5-7-19(23)14-17-10-8-16(2)9-11-17/h8-11,18-19H,3-7,12-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyLCCJOFQLXZKDPM-OALUTQOASA-N
XLogP3.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3S)-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[(3R)-3-[(2R)-2-benzylpiperidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 95297085
(3-aminocyclopentyl)-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 119771492
1-[2-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
CID 136525446
3-amino-1-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 83623294
2-(methylamino)-1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 124509626
[1-[(4-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2930824
(3R)-1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 81118292
2-amino-1-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]pentan-1-one
CID 119316545
methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate
CID 78919193
methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919538
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 96539682

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one (CID 95341284) is 1-[(3S)-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@H](C(=O)N2CCC[C@H]2Cc2ccc(C)cc2)C1.
What is the InChIKey of 1-[(3S)-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one?
The InChIKey is LCCJOFQLXZKDPM-OALUTQOASA-N. The full InChI is InChI=1S/C21H30N2O2/c1-3-20(24)22-12-4-6-18(15-22)21(25)23-13-5-7-19(23)14-17-10-8-16(2)9-11-17/h8-11,18-19H,3-7,12-15H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of 1-[(3S)-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one?
1-[(3S)-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one has a molecular weight of 342.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95341284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).