1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one

C17H24N2O3S — CID 97103583

IUPAC1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one
SMILESC[C@@H](NC[C@@H]1CCCS1(=O)=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C17H24N2O3S/c1-13(18-12-16-4-3-11-23(16,21)22)14-6-8-15(9-7-14)19-10-2-5-17(19)20/h6-9,13,16,18H,2-5,10-12H2,1H3/t13-,16+/m1/s1
InChIKeyVUWHWDZSOGMZDJ-CJNGLKHVSA-N
MW336.46 g/mol
LogP2.04
Rot. Bonds5

About 1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one

1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one (PubChem CID 97103583) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one
PubChem CID97103583
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one
SMILESC[C@@H](NC[C@@H]1CCCS1(=O)=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C17H24N2O3S/c1-13(18-12-16-4-3-11-23(16,21)22)14-6-8-15(9-7-14)19-10-2-5-17(19)20/h6-9,13,16,18H,2-5,10-12H2,1H3/t13-,16+/m1/s1
InChIKeyVUWHWDZSOGMZDJ-CJNGLKHVSA-N
XLogP2.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[4-[(1S)-1-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 124744134
4-[1-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]phenol
CID 81038413
N-[(1,1-dioxothiolan-2-yl)methyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
CID 75471431
(1R)-N-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1-[4-(2-methylimidazol-1-yl)phenyl]ethanamine
CID 97103592
1-[4-[1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 84598087
1-[4-(difluoromethoxy)phenyl]-N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81043346
N-[(1,1-dioxothiolan-2-yl)methyl]-1-thiophen-3-ylethanamine
CID 81038590
2-(cyclopropylmethylamino)-N-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]acetamide
CID 119755935
1-[4-[(1S)-1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97103499
N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 81039643
1-[3-[(1S)-1-(cyclohexylmethylamino)ethyl]phenyl]pyrrolidin-2-one
CID 124692957
1-[4-[(1S)-1-[[4-(dimethylamino)oxan-4-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97322468

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one (CID 97103583) is 1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one is C[C@@H](NC[C@@H]1CCCS1(=O)=O)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one?
The InChIKey is VUWHWDZSOGMZDJ-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-13(18-12-16-4-3-11-23(16,21)22)14-6-8-15(9-7-14)19-10-2-5-17(19)20/h6-9,13,16,18H,2-5,10-12H2,1H3/t13-,16+/m1/s1.
What are the key properties of 1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one?
1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one has a molecular weight of 336.46 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-[[(2S)-1,1-dioxothiolan-2-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 97103583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).