2-methyl-5-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]hexan-1-one

C22H40N2O2 — CID 155410208

IUPAC2-methyl-5-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]hexan-1-one
SMILESCC(C)C(=O)[C@H]1CCCN1C(C)CCC(C)C(=O)[C@@H]1CCCN1C(C)C
InChIInChI=1S/C22H40N2O2/c1-15(2)21(25)19-9-8-14-24(19)18(6)12-11-17(5)22(26)20-10-7-13-23(20)16(3)4/h15-20H,7-14H2,1-6H3/t17?,18?,19-,20+/m1/s1
InChIKeySFAXZUAWGCLHGE-TUNPWDSISA-N
MW364.57 g/mol
LogP3.92
Rot. Bonds9

About 2-methyl-5-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]hexan-1-one

2-methyl-5-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]hexan-1-one (PubChem CID 155410208) has the molecular formula C22H40N2O2 and a molecular weight of 364.57 g/mol. Its IUPAC name is 2-methyl-5-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]hexan-1-one.

Molecular Properties

Compound Name2-methyl-5-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]hexan-1-one
PubChem CID155410208
Molecular FormulaC22H40N2O2
Molecular Weight364.57 g/mol
Exact Mass364.31
IUPAC Name2-methyl-5-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]hexan-1-one
SMILESCC(C)C(=O)[C@H]1CCCN1C(C)CCC(C)C(=O)[C@@H]1CCCN1C(C)C
InChIInChI=1S/C22H40N2O2/c1-15(2)21(25)19-9-8-14-24(19)18(6)12-11-17(5)22(26)20-10-7-13-23(20)16(3)4/h15-20H,7-14H2,1-6H3/t17?,18?,19-,20+/m1/s1
InChIKeySFAXZUAWGCLHGE-TUNPWDSISA-N
XLogP3.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.57
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]hexan-1-one?
The IUPAC name of 2-methyl-5-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]hexan-1-one (CID 155410208) is 2-methyl-5-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]hexan-1-one.
What is the SMILES notation for 2-methyl-5-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]hexan-1-one?
The canonical SMILES for 2-methyl-5-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]hexan-1-one is CC(C)C(=O)[C@H]1CCCN1C(C)CCC(C)C(=O)[C@@H]1CCCN1C(C)C.
What is the InChIKey of 2-methyl-5-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]hexan-1-one?
The InChIKey is SFAXZUAWGCLHGE-TUNPWDSISA-N. The full InChI is InChI=1S/C22H40N2O2/c1-15(2)21(25)19-9-8-14-24(19)18(6)12-11-17(5)22(26)20-10-7-13-23(20)16(3)4/h15-20H,7-14H2,1-6H3/t17?,18?,19-,20+/m1/s1.
What are the key properties of 2-methyl-5-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]hexan-1-one?
2-methyl-5-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]hexan-1-one has a molecular weight of 364.57 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]hexan-1-one is sourced from PubChem (CID 155410208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).