prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate

C12H20N4O4S — CID 135442283

IUPACprop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](S)C[C@H]1C/C(=N/O)NC(=O)NC
InChIInChI=1S/C12H20N4O4S/c1-3-4-20-12(18)16-7-9(21)5-8(16)6-10(15-19)14-11(17)13-2/h3,8-9,19,21H,1,4-7H2,2H3,(H2,13,14,15,17)/t8-,9-/m0/s1
InChIKeyNFCPPJGERBIFAN-IUCAKERBSA-N
MW316.38 g/mol
LogP0.79
Rot. Bonds4

About prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 135442283) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID135442283
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Nameprop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](S)C[C@H]1C/C(=N/O)NC(=O)NC
InChIInChI=1S/C12H20N4O4S/c1-3-4-20-12(18)16-7-9(21)5-8(16)6-10(15-19)14-11(17)13-2/h3,8-9,19,21H,1,4-7H2,2H3,(H2,13,14,15,17)/t8-,9-/m0/s1
InChIKeyNFCPPJGERBIFAN-IUCAKERBSA-N
XLogP0.79
TPSA103.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(prop-2-enoxycarbonylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 135533247
prop-2-enyl (2S,4S)-2-[3-(methylamino)-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 57100421
prop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 11717182
dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate
CID 59955290
prop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 85224532
prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 59048576
prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(piperazine-1-carbonylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 135432128
prop-2-enyl 2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 142661405
prop-2-enyl (2S,4S)-2-[2-[(prop-2-enoxycarbonylamino)methylideneamino]ethylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 11773542
prop-2-enyl 3-oxo-5-(1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl)pyrazolidine-1-carboxylate
CID 19918186
prop-2-enyl (2S,4R)-4-hydroxy-2-[2-[[methyl(prop-2-enoxycarbonyl)amino]methyl]prop-2-enyl]pyrrolidine-1-carboxylate
CID 67879523
prop-2-enyl (2S,4R)-4-sulfanyl-2-[(E)-2-(1,2-thiazol-3-yl)ethenyl]pyrrolidine-1-carboxylate
CID 101231714

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 135442283) is prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](S)C[C@H]1C/C(=N/O)NC(=O)NC.
What is the InChIKey of prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is NFCPPJGERBIFAN-IUCAKERBSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-3-4-20-12(18)16-7-9(21)5-8(16)6-10(15-19)14-11(17)13-2/h3,8-9,19,21H,1,4-7H2,2H3,(H2,13,14,15,17)/t8-,9-/m0/s1.
What are the key properties of prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 0.79, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 135442283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).