(3R,5S)-5-(3-methoxyphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one

C17H24N2O2 — CID 44565106

IUPAC(3R,5S)-5-(3-methoxyphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one
SMILESCOc1cccc([C@@H]2C[C@H](CN3CCCC3)C(=O)N2C)c1
InChIInChI=1S/C17H24N2O2/c1-18-16(13-6-5-7-15(10-13)21-2)11-14(17(18)20)12-19-8-3-4-9-19/h5-7,10,14,16H,3-4,8-9,11-12H2,1-2H3/t14-,16+/m1/s1
InChIKeyIULRNZWLOAZXHU-ZBFHGGJFSA-N
MW288.39 g/mol
LogP2.31
Rot. Bonds4

About (3R,5S)-5-(3-methoxyphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one

(3R,5S)-5-(3-methoxyphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one (PubChem CID 44565106) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (3R,5S)-5-(3-methoxyphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(3-methoxyphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one
PubChem CID44565106
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(3R,5S)-5-(3-methoxyphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one
SMILESCOc1cccc([C@@H]2C[C@H](CN3CCCC3)C(=O)N2C)c1
InChIInChI=1S/C17H24N2O2/c1-18-16(13-6-5-7-15(10-13)21-2)11-14(17(18)20)12-19-8-3-4-9-19/h5-7,10,14,16H,3-4,8-9,11-12H2,1-2H3/t14-,16+/m1/s1
InChIKeyIULRNZWLOAZXHU-ZBFHGGJFSA-N
XLogP2.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(3-methoxyphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-(3-methoxyphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one (CID 44565106) is (3R,5S)-5-(3-methoxyphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-(3-methoxyphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-(3-methoxyphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one is COc1cccc([C@@H]2C[C@H](CN3CCCC3)C(=O)N2C)c1.
What is the InChIKey of (3R,5S)-5-(3-methoxyphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is IULRNZWLOAZXHU-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-18-16(13-6-5-7-15(10-13)21-2)11-14(17(18)20)12-19-8-3-4-9-19/h5-7,10,14,16H,3-4,8-9,11-12H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of (3R,5S)-5-(3-methoxyphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one?
(3R,5S)-5-(3-methoxyphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 288.39 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(3-methoxyphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 44565106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).