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

C14H21N3O5S — CID 135533247

IUPACprop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(prop-2-enoxycarbonylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N/C(C[C@@H]1C[C@H](S)CN1C(=O)OCC=C)=N\O
InChIInChI=1S/C14H21N3O5S/c1-3-5-21-13(18)15-12(16-20)8-10-7-11(23)9-17(10)14(19)22-6-4-2/h3-4,10-11,20,23H,1-2,5-9H2,(H,15,16,18)/t10-,11-/m0/s1
InChIKeyADVIGUJEVQQHNU-QWRGUYRKSA-N
MW343.41 g/mol
LogP1.77
Rot. Bonds6

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

prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(prop-2-enoxycarbonylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 135533247) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(prop-2-enoxycarbonylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(prop-2-enoxycarbonylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID135533247
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Nameprop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(prop-2-enoxycarbonylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N/C(C[C@@H]1C[C@H](S)CN1C(=O)OCC=C)=N\O
InChIInChI=1S/C14H21N3O5S/c1-3-5-21-13(18)15-12(16-20)8-10-7-11(23)9-17(10)14(19)22-6-4-2/h3-4,10-11,20,23H,1-2,5-9H2,(H,15,16,18)/t10-,11-/m0/s1
InChIKeyADVIGUJEVQQHNU-QWRGUYRKSA-N
XLogP1.77
TPSA100.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 135442283
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-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 11717182
prop-2-enyl (2S,4S)-2-[3-(methylamino)-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 57100421
dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate
CID 59955290
prop-2-enyl (2S,4S)-2-[2-[(prop-2-enoxycarbonylamino)methylideneamino]ethylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 11773542
prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(piperazine-1-carbonylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 135432128
prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 59048576
prop-2-enyl 2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 142661405
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-sulfanyl-2-[(E)-2-(1,2-thiazol-3-yl)ethenyl]pyrrolidine-1-carboxylate
CID 101231714
prop-2-enyl (2S,4R)-4-hydroxy-2-[2-[[methyl(prop-2-enoxycarbonyl)amino]methyl]prop-2-enyl]pyrrolidine-1-carboxylate
CID 67879523

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(prop-2-enoxycarbonylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(prop-2-enoxycarbonylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 135533247) is prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(prop-2-enoxycarbonylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(prop-2-enoxycarbonylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(prop-2-enoxycarbonylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N/C(C[C@@H]1C[C@H](S)CN1C(=O)OCC=C)=N\O.
What is the InChIKey of prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(prop-2-enoxycarbonylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is ADVIGUJEVQQHNU-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-3-5-21-13(18)15-12(16-20)8-10-7-11(23)9-17(10)14(19)22-6-4-2/h3-4,10-11,20,23H,1-2,5-9H2,(H,15,16,18)/t10-,11-/m0/s1.
What are the key properties of prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(prop-2-enoxycarbonylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(prop-2-enoxycarbonylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(prop-2-enoxycarbonylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 135533247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).