1-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-2-(oxan-4-yl)propan-1-one

C20H29NO2 — CID 122138238

IUPAC1-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-2-(oxan-4-yl)propan-1-one
SMILESCC(C(=O)N1C(C)CC(c2ccccc2)C1C)C1CCOCC1
InChIInChI=1S/C20H29NO2/c1-14-13-19(18-7-5-4-6-8-18)16(3)21(14)20(22)15(2)17-9-11-23-12-10-17/h4-8,14-17,19H,9-13H2,1-3H3
InChIKeyCMWDEXZTDJJEQM-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.84
Rot. Bonds3

About 1-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-2-(oxan-4-yl)propan-1-one

1-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-2-(oxan-4-yl)propan-1-one (PubChem CID 122138238) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-2-(oxan-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-2-(oxan-4-yl)propan-1-one
PubChem CID122138238
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name1-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-2-(oxan-4-yl)propan-1-one
SMILESCC(C(=O)N1C(C)CC(c2ccccc2)C1C)C1CCOCC1
InChIInChI=1S/C20H29NO2/c1-14-13-19(18-7-5-4-6-8-18)16(3)21(14)20(22)15(2)17-9-11-23-12-10-17/h4-8,14-17,19H,9-13H2,1-3H3
InChIKeyCMWDEXZTDJJEQM-UHFFFAOYSA-N
XLogP3.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-2-(oxan-4-yl)propan-1-one?
The IUPAC name of 1-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-2-(oxan-4-yl)propan-1-one (CID 122138238) is 1-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-2-(oxan-4-yl)propan-1-one.
What is the SMILES notation for 1-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-2-(oxan-4-yl)propan-1-one?
The canonical SMILES for 1-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-2-(oxan-4-yl)propan-1-one is CC(C(=O)N1C(C)CC(c2ccccc2)C1C)C1CCOCC1.
What is the InChIKey of 1-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-2-(oxan-4-yl)propan-1-one?
The InChIKey is CMWDEXZTDJJEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-14-13-19(18-7-5-4-6-8-18)16(3)21(14)20(22)15(2)17-9-11-23-12-10-17/h4-8,14-17,19H,9-13H2,1-3H3.
What are the key properties of 1-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-2-(oxan-4-yl)propan-1-one?
1-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-2-(oxan-4-yl)propan-1-one has a molecular weight of 315.46 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-2-(oxan-4-yl)propan-1-one is sourced from PubChem (CID 122138238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).