1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one

C15H21NO2 — CID 42932809

IUPAC1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCOc1ccc(C2CCCN2C(=O)C(C)C)cc1
InChIInChI=1S/C15H21NO2/c1-11(2)15(17)16-10-4-5-14(16)12-6-8-13(18-3)9-7-12/h6-9,11,14H,4-5,10H2,1-3H3
InChIKeyRKWKOHLOFVWDTR-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.01
Rot. Bonds3

About 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one

1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 42932809) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID42932809
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCOc1ccc(C2CCCN2C(=O)C(C)C)cc1
InChIInChI=1S/C15H21NO2/c1-11(2)15(17)16-10-4-5-14(16)12-6-8-13(18-3)9-7-12/h6-9,11,14H,4-5,10H2,1-3H3
InChIKeyRKWKOHLOFVWDTR-UHFFFAOYSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one (CID 42932809) is 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one is COc1ccc(C2CCCN2C(=O)C(C)C)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is RKWKOHLOFVWDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(2)15(17)16-10-4-5-14(16)12-6-8-13(18-3)9-7-12/h6-9,11,14H,4-5,10H2,1-3H3.
What are the key properties of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 247.34 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 42932809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).