(3-butyl-3-ethylpyrrolidin-1-yl)-(4-methylphenyl)methanone

C18H27NO — CID 138702339

IUPAC(3-butyl-3-ethylpyrrolidin-1-yl)-(4-methylphenyl)methanone
SMILESCCCCC1(CC)CCN(C(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C18H27NO/c1-4-6-11-18(5-2)12-13-19(14-18)17(20)16-9-7-15(3)8-10-16/h7-10H,4-6,11-14H2,1-3H3
InChIKeyKLGGLKBIQLLVGI-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.43
Rot. Bonds5

About (3-butyl-3-ethylpyrrolidin-1-yl)-(4-methylphenyl)methanone

(3-butyl-3-ethylpyrrolidin-1-yl)-(4-methylphenyl)methanone (PubChem CID 138702339) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is (3-butyl-3-ethylpyrrolidin-1-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(3-butyl-3-ethylpyrrolidin-1-yl)-(4-methylphenyl)methanone
PubChem CID138702339
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name(3-butyl-3-ethylpyrrolidin-1-yl)-(4-methylphenyl)methanone
SMILESCCCCC1(CC)CCN(C(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C18H27NO/c1-4-6-11-18(5-2)12-13-19(14-18)17(20)16-9-7-15(3)8-10-16/h7-10H,4-6,11-14H2,1-3H3
InChIKeyKLGGLKBIQLLVGI-UHFFFAOYSA-N
XLogP4.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-3-ethylpyrrolidin-1-yl)-(4-methylphenyl)methanone?
The IUPAC name of (3-butyl-3-ethylpyrrolidin-1-yl)-(4-methylphenyl)methanone (CID 138702339) is (3-butyl-3-ethylpyrrolidin-1-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (3-butyl-3-ethylpyrrolidin-1-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (3-butyl-3-ethylpyrrolidin-1-yl)-(4-methylphenyl)methanone is CCCCC1(CC)CCN(C(=O)c2ccc(C)cc2)C1.
What is the InChIKey of (3-butyl-3-ethylpyrrolidin-1-yl)-(4-methylphenyl)methanone?
The InChIKey is KLGGLKBIQLLVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-4-6-11-18(5-2)12-13-19(14-18)17(20)16-9-7-15(3)8-10-16/h7-10H,4-6,11-14H2,1-3H3.
What are the key properties of (3-butyl-3-ethylpyrrolidin-1-yl)-(4-methylphenyl)methanone?
(3-butyl-3-ethylpyrrolidin-1-yl)-(4-methylphenyl)methanone has a molecular weight of 273.42 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-3-ethylpyrrolidin-1-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 138702339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).