methyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate

C13H25N3O6S — CID 71158962

IUPACmethyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](C)C[C@H]1CN(C(=O)OC(C)(C)C)S(N)(=O)=O
InChIInChI=1S/C13H25N3O6S/c1-9-6-10(15(7-9)11(17)21-5)8-16(23(14,19)20)12(18)22-13(2,3)4/h9-10H,6-8H2,1-5H3,(H2,14,19,20)/t9-,10-/m0/s1
InChIKeyWLWRFFZWWAYPKO-UWVGGRQHSA-N
MW351.43 g/mol
LogP0.90
Rot. Bonds3

About methyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate

methyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 71158962) has the molecular formula C13H25N3O6S and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID71158962
Molecular FormulaC13H25N3O6S
Molecular Weight351.43 g/mol
Exact Mass351.15
IUPAC Namemethyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](C)C[C@H]1CN(C(=O)OC(C)(C)C)S(N)(=O)=O
InChIInChI=1S/C13H25N3O6S/c1-9-6-10(15(7-9)11(17)21-5)8-16(23(14,19)20)12(18)22-13(2,3)4/h9-10H,6-8H2,1-5H3,(H2,14,19,20)/t9-,10-/m0/s1
InChIKeyWLWRFFZWWAYPKO-UWVGGRQHSA-N
XLogP0.90
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10549579
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl (2S,4R)-2-(aminooxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 164852122
2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 142151746
tert-butyl (2S,4S)-2-[[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10717920
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 118404564
(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate
CID 134695382
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate
CID 44593771
tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 147412354
tert-butyl 2-[(hydroxyamino)oxymethyl]-4-methylpyrrolidine-1-carboxylate
CID 156727113
tert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate
CID 122683371
tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22458483

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate (CID 71158962) is methyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate is COC(=O)N1C[C@@H](C)C[C@H]1CN(C(=O)OC(C)(C)C)S(N)(=O)=O.
What is the InChIKey of methyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is WLWRFFZWWAYPKO-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H25N3O6S/c1-9-6-10(15(7-9)11(17)21-5)8-16(23(14,19)20)12(18)22-13(2,3)4/h9-10H,6-8H2,1-5H3,(H2,14,19,20)/t9-,10-/m0/s1.
What are the key properties of methyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate?
methyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71158962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).