tert-butyl (2R,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate

C15H29N3O6S2 — CID 10549579

IUPACtert-butyl (2R,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S)C[C@@H]1CN(C(=O)OC(C)(C)C)S(N)(=O)=O
InChIInChI=1S/C15H29N3O6S2/c1-14(2,3)23-12(19)17-9-11(25)7-10(17)8-18(26(16,21)22)13(20)24-15(4,5)6/h10-11,25H,7-9H2,1-6H3,(H2,16,21,22)/t10-,11+/m1/s1
InChIKeyJQXFEQZHDMPMJE-MNOVXSKESA-N
MW411.55 g/mol
LogP1.73
Rot. Bonds3

About tert-butyl (2R,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 10549579) has the molecular formula C15H29N3O6S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID10549579
Molecular FormulaC15H29N3O6S2
Molecular Weight411.55 g/mol
Exact Mass411.15
IUPAC Nametert-butyl (2R,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S)C[C@@H]1CN(C(=O)OC(C)(C)C)S(N)(=O)=O
InChIInChI=1S/C15H29N3O6S2/c1-14(2,3)23-12(19)17-9-11(25)7-10(17)8-18(26(16,21)22)13(20)24-15(4,5)6/h10-11,25H,7-9H2,1-6H3,(H2,16,21,22)/t10-,11+/m1/s1
InChIKeyJQXFEQZHDMPMJE-MNOVXSKESA-N
XLogP1.73
TPSA119.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl (2R,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4S)-2-[[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10717920
methyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate
CID 71158962
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 51358557
(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
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate
CID 98044946
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-sulfamoylphenyl)methyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 87324390
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 89321697
tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22458483
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 10549579) is tert-butyl (2R,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](S)C[C@@H]1CN(C(=O)OC(C)(C)C)S(N)(=O)=O.
What is the InChIKey of tert-butyl (2R,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is JQXFEQZHDMPMJE-MNOVXSKESA-N. The full InChI is InChI=1S/C15H29N3O6S2/c1-14(2,3)23-12(19)17-9-11(25)7-10(17)8-18(26(16,21)22)13(20)24-15(4,5)6/h10-11,25H,7-9H2,1-6H3,(H2,16,21,22)/t10-,11+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10549579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).