(3S)-3-amino-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one

C17H33N3O3S — CID 68767729

IUPAC(3S)-3-amino-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one
SMILESCCS(=O)(=O)C[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](N)C1=O
InChIInChI=1S/C17H33N3O3S/c1-5-24(22,23)11-13-10-14(19(4)12(2)3)6-7-16(13)20-9-8-15(18)17(20)21/h12-16H,5-11,18H2,1-4H3/t13-,14+,15-,16-/m0/s1
InChIKeyLKTQUFNTJGVTAL-FZKCQIBNSA-N
MW359.54 g/mol
LogP0.86
Rot. Bonds6

About (3S)-3-amino-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one

(3S)-3-amino-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one (PubChem CID 68767729) has the molecular formula C17H33N3O3S and a molecular weight of 359.54 g/mol. Its IUPAC name is (3S)-3-amino-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one
PubChem CID68767729
Molecular FormulaC17H33N3O3S
Molecular Weight359.54 g/mol
Exact Mass359.22
IUPAC Name(3S)-3-amino-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one
SMILESCCS(=O)(=O)C[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](N)C1=O
InChIInChI=1S/C17H33N3O3S/c1-5-24(22,23)11-13-10-14(19(4)12(2)3)6-7-16(13)20-9-8-15(18)17(20)21/h12-16H,5-11,18H2,1-4H3/t13-,14+,15-,16-/m0/s1
InChIKeyLKTQUFNTJGVTAL-FZKCQIBNSA-N
XLogP0.86
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-amino-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one (CID 68767729) is (3S)-3-amino-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-amino-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-amino-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one is CCS(=O)(=O)C[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](N)C1=O.
What is the InChIKey of (3S)-3-amino-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one?
The InChIKey is LKTQUFNTJGVTAL-FZKCQIBNSA-N. The full InChI is InChI=1S/C17H33N3O3S/c1-5-24(22,23)11-13-10-14(19(4)12(2)3)6-7-16(13)20-9-8-15(18)17(20)21/h12-16H,5-11,18H2,1-4H3/t13-,14+,15-,16-/m0/s1.
What are the key properties of (3S)-3-amino-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one?
(3S)-3-amino-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one has a molecular weight of 359.54 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 68767729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).