methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

C15H32N2O3S2 — CID 159229738

IUPACmethyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(C)(C)C)C(C)C.S.S
InChIInChI=1S/C15H28N2O3.2H2S/c1-10(2)12(16-14(19)20-6)13(18)17-9-7-8-11(17)15(3,4)5;;/h10-12H,7-9H2,1-6H3,(H,16,19);2*1H2/t11-,12-;;/m0../s1
InChIKeyKSSYVUNJOYQVDQ-AQEKLAMFSA-N
MW352.57 g/mol
LogP2.63
Rot. Bonds3

About methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (PubChem CID 159229738) has the molecular formula C15H32N2O3S2 and a molecular weight of 352.57 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
PubChem CID159229738
Molecular FormulaC15H32N2O3S2
Molecular Weight352.57 g/mol
Exact Mass352.19
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(C)(C)C)C(C)C.S.S
InChIInChI=1S/C15H28N2O3.2H2S/c1-10(2)12(16-14(19)20-6)13(18)17-9-7-8-11(17)15(3,4)5;;/h10-12H,7-9H2,1-6H3,(H,16,19);2*1H2/t11-,12-;;/m0../s1
InChIKeyKSSYVUNJOYQVDQ-AQEKLAMFSA-N
XLogP2.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[(1S)-2-(2-tert-butylpyrrolidin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 163669024
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58185301
methyl N-[1-[2-(2-diazoacetyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91232307
methyl N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 58449518
methyl N-[(2S)-3-methyl-1-[(2R)-2-(2-methylpropyl)azetidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58185514
methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate
CID 155093843
methyl N-[1-(2-butanimidoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 123392410
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 73355884
methyl N-[(2S,3S)-3-methyl-1-oxo-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]pentan-2-yl]carbamate
CID 58371708
methyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90136547
tert-butyl N-[(2R)-1-[(2S)-2-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7289321

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (CID 159229738) is methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(C)(C)C)C(C)C.S.S.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?
The InChIKey is KSSYVUNJOYQVDQ-AQEKLAMFSA-N. The full InChI is InChI=1S/C15H28N2O3.2H2S/c1-10(2)12(16-14(19)20-6)13(18)17-9-7-8-11(17)15(3,4)5;;/h10-12H,7-9H2,1-6H3,(H,16,19);2*1H2/t11-,12-;;/m0../s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?
methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane has a molecular weight of 352.57 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is sourced from PubChem (CID 159229738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).