ethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate

C8H12N2O3S — CID 45118614

IUPACethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(=O)N1C(N)=S
InChIInChI=1S/C8H12N2O3S/c1-2-13-7(12)5-3-4-6(11)10(5)8(9)14/h5H,2-4H2,1H3,(H2,9,14)/t5-/m0/s1
InChIKeyZGOJVCKLHMKSOA-YFKPBYRVSA-N
MW216.26 g/mol
LogP-0.22
Rot. Bonds2

About ethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate

ethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 45118614) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is ethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate
PubChem CID45118614
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Nameethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(=O)N1C(N)=S
InChIInChI=1S/C8H12N2O3S/c1-2-13-7(12)5-3-4-6(11)10(5)8(9)14/h5H,2-4H2,1H3,(H2,9,14)/t5-/m0/s1
InChIKeyZGOJVCKLHMKSOA-YFKPBYRVSA-N
XLogP-0.22
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[4-[(2-ethoxycarbonyl-5-oxopyrrolidine-1-carbonyl)amino]butylcarbamoyl]-5-oxopyrrolidine-2-carboxylate
CID 11626634
2-ethoxycarbonyl-6-oxopiperidine-1-carboxylic acid
CID 71186618
ethyl 1-(2-ethoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate
CID 85231054
ethyl 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxopyrrolidine-2-carboxylate
CID 175821432
ethyl 1-(3-bromoprop-2-ynyl)-5-oxopyrrolidine-2-carboxylate
CID 156787122
ethyl 1-hydroxy-4-oxoazetidine-2-carboxylate
CID 71328527
(2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid
CID 174589423
(2S)-1-butoxycarbonyl-5-oxopyrrolidine-2-carboxylic acid
CID 22868485
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
ethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1H-indolizine-3-carboxylate
CID 170594710
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate (CID 45118614) is ethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCC(=O)N1C(N)=S.
What is the InChIKey of ethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is ZGOJVCKLHMKSOA-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-2-13-7(12)5-3-4-6(11)10(5)8(9)14/h5H,2-4H2,1H3,(H2,9,14)/t5-/m0/s1.
What are the key properties of ethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate?
ethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 216.26 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 45118614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).