1-benzyl-4-(methoxyamino)-3-(phenylsulfanylmethyl)pyrrolidin-2-one

C19H22N2O2S — CID 11290822

IUPAC1-benzyl-4-(methoxyamino)-3-(phenylsulfanylmethyl)pyrrolidin-2-one
SMILESCONC1CN(Cc2ccccc2)C(=O)C1CSc1ccccc1
InChIInChI=1S/C19H22N2O2S/c1-23-20-18-13-21(12-15-8-4-2-5-9-15)19(22)17(18)14-24-16-10-6-3-7-11-16/h2-11,17-18,20H,12-14H2,1H3
InChIKeyWGHVNPZLTDATMW-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.96
Rot. Bonds7

About 1-benzyl-4-(methoxyamino)-3-(phenylsulfanylmethyl)pyrrolidin-2-one

1-benzyl-4-(methoxyamino)-3-(phenylsulfanylmethyl)pyrrolidin-2-one (PubChem CID 11290822) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-benzyl-4-(methoxyamino)-3-(phenylsulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-(methoxyamino)-3-(phenylsulfanylmethyl)pyrrolidin-2-one
PubChem CID11290822
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name1-benzyl-4-(methoxyamino)-3-(phenylsulfanylmethyl)pyrrolidin-2-one
SMILESCONC1CN(Cc2ccccc2)C(=O)C1CSc1ccccc1
InChIInChI=1S/C19H22N2O2S/c1-23-20-18-13-21(12-15-8-4-2-5-9-15)19(22)17(18)14-24-16-10-6-3-7-11-16/h2-11,17-18,20H,12-14H2,1H3
InChIKeyWGHVNPZLTDATMW-UHFFFAOYSA-N
XLogP2.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 74066079
(4S,5S)-2-benzyl-5-(methoxyamino)-4-propyloxazinan-3-one
CID 102464279
methyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71745940
methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
CID 10682701
1-benzyl-3-(benzylamino)azetidin-2-one
CID 86116144
3-acetyl-1-benzylazetidin-2-one
CID 13222627
(3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one
CID 59034735
(3R,4S)-1-benzyl-4-phenyl-3-prop-2-ynylpyrrolidin-2-one
CID 90404455
2-[(3S,4R)-1-benzyl-2-oxo-4-propylpyrrolidin-3-yl]-N-methylacetamide
CID 53239998
(3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one
CID 101020826
tert-butyl (2S,3R,4S)-3-(methoxyamino)-2-methyl-4-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 101185311
2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione
CID 139227598

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(methoxyamino)-3-(phenylsulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-(methoxyamino)-3-(phenylsulfanylmethyl)pyrrolidin-2-one (CID 11290822) is 1-benzyl-4-(methoxyamino)-3-(phenylsulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-(methoxyamino)-3-(phenylsulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-(methoxyamino)-3-(phenylsulfanylmethyl)pyrrolidin-2-one is CONC1CN(Cc2ccccc2)C(=O)C1CSc1ccccc1.
What is the InChIKey of 1-benzyl-4-(methoxyamino)-3-(phenylsulfanylmethyl)pyrrolidin-2-one?
The InChIKey is WGHVNPZLTDATMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-23-20-18-13-21(12-15-8-4-2-5-9-15)19(22)17(18)14-24-16-10-6-3-7-11-16/h2-11,17-18,20H,12-14H2,1H3.
What are the key properties of 1-benzyl-4-(methoxyamino)-3-(phenylsulfanylmethyl)pyrrolidin-2-one?
1-benzyl-4-(methoxyamino)-3-(phenylsulfanylmethyl)pyrrolidin-2-one has a molecular weight of 342.46 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(methoxyamino)-3-(phenylsulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 11290822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).