3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-(3,3-dimethylbutan-2-yloxy)-1-pyrrolidin-1-ylpropan-1-one

C19H38N2O3S — CID 157332734

IUPAC3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-(3,3-dimethylbutan-2-yloxy)-1-pyrrolidin-1-ylpropan-1-one
SMILESC=S(C)(=O)N(CC(OC(C)C(C)(C)C)C(=O)N1CCCC1)C(C)(C)C
InChIInChI=1S/C19H38N2O3S/c1-15(18(2,3)4)24-16(17(22)20-12-10-11-13-20)14-21(19(5,6)7)25(8,9)23/h15-16H,8,10-14H2,1-7,9H3
InChIKeySIGLWVMOGVNGHR-UHFFFAOYSA-N
MW374.59 g/mol
LogP2.79
Rot. Bonds6

About 3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-(3,3-dimethylbutan-2-yloxy)-1-pyrrolidin-1-ylpropan-1-one

3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-(3,3-dimethylbutan-2-yloxy)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 157332734) has the molecular formula C19H38N2O3S and a molecular weight of 374.59 g/mol. Its IUPAC name is 3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-(3,3-dimethylbutan-2-yloxy)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-(3,3-dimethylbutan-2-yloxy)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID157332734
Molecular FormulaC19H38N2O3S
Molecular Weight374.59 g/mol
Exact Mass374.26
IUPAC Name3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-(3,3-dimethylbutan-2-yloxy)-1-pyrrolidin-1-ylpropan-1-one
SMILESC=S(C)(=O)N(CC(OC(C)C(C)(C)C)C(=O)N1CCCC1)C(C)(C)C
InChIInChI=1S/C19H38N2O3S/c1-15(18(2,3)4)24-16(17(22)20-12-10-11-13-20)14-21(19(5,6)7)25(8,9)23/h15-16H,8,10-14H2,1-7,9H3
InChIKeySIGLWVMOGVNGHR-UHFFFAOYSA-N
XLogP2.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.59
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,3,3-trimethyl-1-pyrrolidin-1-ylbutan-1-one
CID 77436471
N-[2-(azepan-1-yl)-2-oxoethyl]-N-tert-butylmethanesulfonamide
CID 113152914
2-bromo-1-pyrrolidin-1-ylbutan-1-one
CID 25219711
[(2R)-3,3-dimethylbutan-2-yl] piperidine-1-carboxylate
CID 134419210
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate
CID 88980989
2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-1-piperidin-1-ylpropan-1-one
CID 113476280
2-[2-aminoethyl(propan-2-yl)amino]-1-(azepan-1-yl)propan-1-one
CID 61350499
N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-3-(2-methoxyethoxy)propyl]methanesulfonamide
CID 88980982
N-[2-methyl-1-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]propan-2-yl]methanesulfonamide
CID 63859159
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride
CID 158595512
(2R)-1-pyrrolidin-1-yl-2-(2,2,2-trifluoroethoxy)propan-1-one
CID 51943619
2-(aminomethyl)-5-methyl-4-propan-2-yl-1-pyrrolidin-1-ylhexan-1-one
CID 114281945

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-(3,3-dimethylbutan-2-yloxy)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-(3,3-dimethylbutan-2-yloxy)-1-pyrrolidin-1-ylpropan-1-one (CID 157332734) is 3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-(3,3-dimethylbutan-2-yloxy)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-(3,3-dimethylbutan-2-yloxy)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-(3,3-dimethylbutan-2-yloxy)-1-pyrrolidin-1-ylpropan-1-one is C=S(C)(=O)N(CC(OC(C)C(C)(C)C)C(=O)N1CCCC1)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-(3,3-dimethylbutan-2-yloxy)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is SIGLWVMOGVNGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O3S/c1-15(18(2,3)4)24-16(17(22)20-12-10-11-13-20)14-21(19(5,6)7)25(8,9)23/h15-16H,8,10-14H2,1-7,9H3.
What are the key properties of 3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-(3,3-dimethylbutan-2-yloxy)-1-pyrrolidin-1-ylpropan-1-one?
3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-(3,3-dimethylbutan-2-yloxy)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 374.59 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-(3,3-dimethylbutan-2-yloxy)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 157332734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).