methyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane

C8H12N2O3S — CID 158958204

IUPACmethyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane
SMILESCOC(=O)[C@@H]1CCC(=O)N1CC#N.S
InChIInChI=1S/C8H10N2O3.H2S/c1-13-8(12)6-2-3-7(11)10(6)5-4-9;/h6H,2-3,5H2,1H3;1H2/t6-;/m0./s1
InChIKeyJMGZAKWVNGMNSZ-RGMNGODLSA-N
MW216.26 g/mol
LogP-0.21
Rot. Bonds2

About methyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane

methyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane (PubChem CID 158958204) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is methyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane.

Molecular Properties

Compound Namemethyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane
PubChem CID158958204
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Namemethyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane
SMILESCOC(=O)[C@@H]1CCC(=O)N1CC#N.S
InChIInChI=1S/C8H10N2O3.H2S/c1-13-8(12)6-2-3-7(11)10(6)5-4-9;/h6H,2-3,5H2,1H3;1H2/t6-;/m0./s1
InChIKeyJMGZAKWVNGMNSZ-RGMNGODLSA-N
XLogP-0.21
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-ethyl-5-oxopyrrolidine-2-carboxylate
CID 67459237
methyl 1-(hydroxymethyl)-5-oxopyrrolidine-2-carboxylate
CID 13458635
methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate
CID 10583885
methyl 1-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-5-oxopyrrolidine-2-carboxylate
CID 14254900
methyl (2S)-5-oxo-1-(trimethylsilyloxymethyl)pyrrolidine-2-carboxylate
CID 10944700
methyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10570588
CID 59074453
CID 59074453
methyl 5-oxo-1-(piperidin-3-ylmethyl)pyrrolidine-2-carboxylate
CID 121208947
methyl (2S)-5-oxo-1-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxylate
CID 129495138
ethyl 1-(3-bromoprop-2-ynyl)-5-oxopyrrolidine-2-carboxylate
CID 156787122
methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-oxopyrrolidine-2-carboxylate
CID 153361350
methyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 102351523

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane?
The IUPAC name of methyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane (CID 158958204) is methyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane.
What is the SMILES notation for methyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane?
The canonical SMILES for methyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane is COC(=O)[C@@H]1CCC(=O)N1CC#N.S.
What is the InChIKey of methyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane?
The InChIKey is JMGZAKWVNGMNSZ-RGMNGODLSA-N. The full InChI is InChI=1S/C8H10N2O3.H2S/c1-13-8(12)6-2-3-7(11)10(6)5-4-9;/h6H,2-3,5H2,1H3;1H2/t6-;/m0./s1.
What are the key properties of methyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane?
methyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane has a molecular weight of 216.26 g/mol, XLogP of -0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane is sourced from PubChem (CID 158958204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).