1-[(3S)-3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

C20H28N2O2 — CID 95585399

IUPAC1-[(3S)-3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](C(=O)N2CCC[C@@H]2c2ccc(C)c(C)c2)C1
InChIInChI=1S/C20H28N2O2/c1-14-8-9-17(12-15(14)2)19-7-5-11-22(19)20(24)18-6-4-10-21(13-18)16(3)23/h8-9,12,18-19H,4-7,10-11,13H2,1-3H3/t18-,19+/m0/s1
InChIKeyGCYKMTSYXGQBDM-RBUKOAKNSA-N
MW328.46 g/mol
LogP3.23
Rot. Bonds2

About 1-[(3S)-3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

1-[(3S)-3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 95585399) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[(3S)-3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID95585399
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-[(3S)-3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](C(=O)N2CCC[C@@H]2c2ccc(C)c(C)c2)C1
InChIInChI=1S/C20H28N2O2/c1-14-8-9-17(12-15(14)2)19-7-5-11-22(19)20(24)18-6-4-10-21(13-18)16(3)23/h8-9,12,18-19H,4-7,10-11,13H2,1-3H3/t18-,19+/m0/s1
InChIKeyGCYKMTSYXGQBDM-RBUKOAKNSA-N
XLogP3.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (CID 95585399) is 1-[(3S)-3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@H](C(=O)N2CCC[C@@H]2c2ccc(C)c(C)c2)C1.
What is the InChIKey of 1-[(3S)-3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is GCYKMTSYXGQBDM-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-14-8-9-17(12-15(14)2)19-7-5-11-22(19)20(24)18-6-4-10-21(13-18)16(3)23/h8-9,12,18-19H,4-7,10-11,13H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of 1-[(3S)-3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
1-[(3S)-3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 328.46 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95585399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).