1-[4-[1-(3-methylbutyl)pyrrolidin-3-yl]piperidin-1-yl]propan-1-one

C17H32N2O — CID 91916525

IUPAC1-[4-[1-(3-methylbutyl)pyrrolidin-3-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C2CCN(CCC(C)C)C2)CC1
InChIInChI=1S/C17H32N2O/c1-4-17(20)19-11-7-15(8-12-19)16-6-10-18(13-16)9-5-14(2)3/h14-16H,4-13H2,1-3H3
InChIKeyBRLUHMZZHDIOCM-UHFFFAOYSA-N
MW280.46 g/mol
LogP3.00
Rot. Bonds5

About 1-[4-[1-(3-methylbutyl)pyrrolidin-3-yl]piperidin-1-yl]propan-1-one

1-[4-[1-(3-methylbutyl)pyrrolidin-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 91916525) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 1-[4-[1-(3-methylbutyl)pyrrolidin-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[1-(3-methylbutyl)pyrrolidin-3-yl]piperidin-1-yl]propan-1-one
PubChem CID91916525
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name1-[4-[1-(3-methylbutyl)pyrrolidin-3-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C2CCN(CCC(C)C)C2)CC1
InChIInChI=1S/C17H32N2O/c1-4-17(20)19-11-7-15(8-12-19)16-6-10-18(13-16)9-5-14(2)3/h14-16H,4-13H2,1-3H3
InChIKeyBRLUHMZZHDIOCM-UHFFFAOYSA-N
XLogP3.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-methylbutyl)pyrrolidin-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[1-(3-methylbutyl)pyrrolidin-3-yl]piperidin-1-yl]propan-1-one (CID 91916525) is 1-[4-[1-(3-methylbutyl)pyrrolidin-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[1-(3-methylbutyl)pyrrolidin-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[1-(3-methylbutyl)pyrrolidin-3-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(C2CCN(CCC(C)C)C2)CC1.
What is the InChIKey of 1-[4-[1-(3-methylbutyl)pyrrolidin-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is BRLUHMZZHDIOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-4-17(20)19-11-7-15(8-12-19)16-6-10-18(13-16)9-5-14(2)3/h14-16H,4-13H2,1-3H3.
What are the key properties of 1-[4-[1-(3-methylbutyl)pyrrolidin-3-yl]piperidin-1-yl]propan-1-one?
1-[4-[1-(3-methylbutyl)pyrrolidin-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 280.46 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-methylbutyl)pyrrolidin-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 91916525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).