1-(2,5-dipropylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one

C16H31NO — CID 18735420

IUPAC1-(2,5-dipropylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one
SMILESCCCC1CCC(CCC)N1C(=O)CC(C)(C)C
InChIInChI=1S/C16H31NO/c1-6-8-13-10-11-14(9-7-2)17(13)15(18)12-16(3,4)5/h13-14H,6-12H2,1-5H3
InChIKeyNGKWPEGPGVIBLR-UHFFFAOYSA-N
MW253.43 g/mol
LogP4.38
Rot. Bonds5

About 1-(2,5-dipropylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one

1-(2,5-dipropylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 18735420) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-(2,5-dipropylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(2,5-dipropylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one
PubChem CID18735420
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name1-(2,5-dipropylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one
SMILESCCCC1CCC(CCC)N1C(=O)CC(C)(C)C
InChIInChI=1S/C16H31NO/c1-6-8-13-10-11-14(9-7-2)17(13)15(18)12-16(3,4)5/h13-14H,6-12H2,1-5H3
InChIKeyNGKWPEGPGVIBLR-UHFFFAOYSA-N
XLogP4.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dipropylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(2,5-dipropylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one (CID 18735420) is 1-(2,5-dipropylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(2,5-dipropylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(2,5-dipropylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one is CCCC1CCC(CCC)N1C(=O)CC(C)(C)C.
What is the InChIKey of 1-(2,5-dipropylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The InChIKey is NGKWPEGPGVIBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-6-8-13-10-11-14(9-7-2)17(13)15(18)12-16(3,4)5/h13-14H,6-12H2,1-5H3.
What are the key properties of 1-(2,5-dipropylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
1-(2,5-dipropylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 253.43 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dipropylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 18735420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).