3-phenyl-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one

C17H20N2O — CID 94182924

IUPAC3-phenyl-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCC[C@H]1c1ccc[nH]1
InChIInChI=1S/C17H20N2O/c20-17(11-10-14-6-2-1-3-7-14)19-13-5-9-16(19)15-8-4-12-18-15/h1-4,6-8,12,16,18H,5,9-11,13H2/t16-/m0/s1
InChIKeyYFMGVOCOKGRUTH-INIZCTEOSA-N
MW268.36 g/mol
LogP3.31
Rot. Bonds4

About 3-phenyl-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one

3-phenyl-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 94182924) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-phenyl-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID94182924
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name3-phenyl-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCC[C@H]1c1ccc[nH]1
InChIInChI=1S/C17H20N2O/c20-17(11-10-14-6-2-1-3-7-14)19-13-5-9-16(19)15-8-4-12-18-15/h1-4,6-8,12,16,18H,5,9-11,13H2/t16-/m0/s1
InChIKeyYFMGVOCOKGRUTH-INIZCTEOSA-N
XLogP3.31
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 94182924) is 3-phenyl-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one is O=C(CCc1ccccc1)N1CCC[C@H]1c1ccc[nH]1.
What is the InChIKey of 3-phenyl-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is YFMGVOCOKGRUTH-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20N2O/c20-17(11-10-14-6-2-1-3-7-14)19-13-5-9-16(19)15-8-4-12-18-15/h1-4,6-8,12,16,18H,5,9-11,13H2/t16-/m0/s1.
What are the key properties of 3-phenyl-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
3-phenyl-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 268.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 94182924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).