tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate

C11H20N2O3S — CID 139758045

IUPACtert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
SMILESCNC(=O)[C@@H]1C[C@H](S)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O3S/c1-11(2,3)16-10(15)13-6-7(17)5-8(13)9(14)12-4/h7-8,17H,5-6H2,1-4H3,(H,12,14)/t7-,8-/m0/s1
InChIKeyABYAGGZUGJNQPH-YUMQZZPRSA-N
MW260.36 g/mol
LogP1.04
Rot. Bonds1

About tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 139758045) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID139758045
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Nametert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
SMILESCNC(=O)[C@@H]1C[C@H](S)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O3S/c1-11(2,3)16-10(15)13-6-7(17)5-8(13)9(14)12-4/h7-8,17H,5-6H2,1-4H3,(H,12,14)/t7-,8-/m0/s1
InChIKeyABYAGGZUGJNQPH-YUMQZZPRSA-N
XLogP1.04
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 89321697
tert-butyl 4-hydroxy-2-(methylcarbamoyl)piperidine-1-carboxylate
CID 67539858
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 51358557
3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 66856939
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
tert-butyl (2S,4S)-4-fluoro-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate
CID 90181745
tert-butyl (2S)-2-acetylaziridine-1-carboxylate
CID 125477207
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
tert-butyl (2R,4R)-4-hydroxy-2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 166771165
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
tert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 91236475
tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-[[N-methyl-C-(1-methylimidazol-2-yl)carbonimidoyl]amino]pyrrolidine-1-carboxylate
CID 166885060

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate (CID 139758045) is tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate is CNC(=O)[C@@H]1C[C@H](S)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is ABYAGGZUGJNQPH-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-11(2,3)16-10(15)13-6-7(17)5-8(13)9(14)12-4/h7-8,17H,5-6H2,1-4H3,(H,12,14)/t7-,8-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 260.36 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139758045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).