tert-butyl 4-(sulfanylcarbamoyl)pyrrolidine-2-carboxylate

C10H18N2O3S — CID 141022462

IUPACtert-butyl 4-(sulfanylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(C(=O)NS)CN1
InChIInChI=1S/C10H18N2O3S/c1-10(2,3)15-9(14)7-4-6(5-11-7)8(13)12-16/h6-7,11,16H,4-5H2,1-3H3,(H,12,13)
InChIKeyGEFVSZWCDRGRJL-UHFFFAOYSA-N
MW246.33 g/mol
LogP0.27
Rot. Bonds2

About tert-butyl 4-(sulfanylcarbamoyl)pyrrolidine-2-carboxylate

tert-butyl 4-(sulfanylcarbamoyl)pyrrolidine-2-carboxylate (PubChem CID 141022462) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is tert-butyl 4-(sulfanylcarbamoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(sulfanylcarbamoyl)pyrrolidine-2-carboxylate
PubChem CID141022462
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Nametert-butyl 4-(sulfanylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(C(=O)NS)CN1
InChIInChI=1S/C10H18N2O3S/c1-10(2,3)15-9(14)7-4-6(5-11-7)8(13)12-16/h6-7,11,16H,4-5H2,1-3H3,(H,12,13)
InChIKeyGEFVSZWCDRGRJL-UHFFFAOYSA-N
XLogP0.27
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-tert-butyl 4-O-methyl pyrrolidine-2,4-dicarboxylate
CID 73094768
ditert-butyl (2R,4S)-pyrrolidine-2,4-dicarboxylate
CID 15283651
5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 67042420
tert-butyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 171397238
tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 164886554
tert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate
CID 54187646
tert-butyl 4-cyanopyrrolidine-2-carboxylate
CID 131739554
tert-butyl (2S,4S)-4-hydroxypiperidine-2-carboxylate
CID 96845258
tert-butyl 5-fluoropiperidine-2-carboxylate
CID 57018078
tert-butyl (2R)-azetidine-2-carboxylate;hydrochloride
CID 146049865
(2-methylpropan-2-yl)oxycarbonyl 4-hydroxypyrrolidine-2-carboxylate
CID 23164484
tert-butyl (5R)-4,5-dimethylpyrrolidine-2-carboxylate
CID 171795451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(sulfanylcarbamoyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 4-(sulfanylcarbamoyl)pyrrolidine-2-carboxylate (CID 141022462) is tert-butyl 4-(sulfanylcarbamoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(sulfanylcarbamoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 4-(sulfanylcarbamoyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1CC(C(=O)NS)CN1.
What is the InChIKey of tert-butyl 4-(sulfanylcarbamoyl)pyrrolidine-2-carboxylate?
The InChIKey is GEFVSZWCDRGRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-10(2,3)15-9(14)7-4-6(5-11-7)8(13)12-16/h6-7,11,16H,4-5H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl 4-(sulfanylcarbamoyl)pyrrolidine-2-carboxylate?
tert-butyl 4-(sulfanylcarbamoyl)pyrrolidine-2-carboxylate has a molecular weight of 246.33 g/mol, XLogP of 0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(sulfanylcarbamoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 141022462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).