3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)hexan-1-one

C14H27NO — CID 106982114

IUPAC3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)hexan-1-one
SMILESCCCC(C)CC(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C14H27NO/c1-5-6-12(4)9-13(16)14(11(2)3)7-8-15-10-14/h11-12,15H,5-10H2,1-4H3
InChIKeyPDRZVBUCYZYPBW-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.02
Rot. Bonds6

About 3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)hexan-1-one

3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)hexan-1-one (PubChem CID 106982114) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)hexan-1-one.

Molecular Properties

Compound Name3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)hexan-1-one
PubChem CID106982114
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)hexan-1-one
SMILESCCCC(C)CC(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C14H27NO/c1-5-6-12(4)9-13(16)14(11(2)3)7-8-15-10-14/h11-12,15H,5-10H2,1-4H3
InChIKeyPDRZVBUCYZYPBW-UHFFFAOYSA-N
XLogP3.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)hexan-1-one?
The IUPAC name of 3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)hexan-1-one (CID 106982114) is 3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)hexan-1-one.
What is the SMILES notation for 3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)hexan-1-one?
The canonical SMILES for 3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)hexan-1-one is CCCC(C)CC(=O)C1(C(C)C)CCNC1.
What is the InChIKey of 3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)hexan-1-one?
The InChIKey is PDRZVBUCYZYPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-5-6-12(4)9-13(16)14(11(2)3)7-8-15-10-14/h11-12,15H,5-10H2,1-4H3.
What are the key properties of 3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)hexan-1-one?
3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)hexan-1-one has a molecular weight of 225.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)hexan-1-one is sourced from PubChem (CID 106982114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).