prop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate

C16H24N2O4S — CID 85224532

IUPACprop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)NCC(C)=CC1CC(S)CN1C(=O)OCC=C
InChIInChI=1S/C16H24N2O4S/c1-4-6-21-15(19)17-10-12(3)8-13-9-14(23)11-18(13)16(20)22-7-5-2/h4-5,8,13-14,23H,1-2,6-7,9-11H2,3H3,(H,17,19)
InChIKeyGZQWTXYZAJNIAE-UHFFFAOYSA-N
MW340.45 g/mol
LogP2.54
Rot. Bonds7

About prop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate

prop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 85224532) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is prop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID85224532
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Nameprop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)NCC(C)=CC1CC(S)CN1C(=O)OCC=C
InChIInChI=1S/C16H24N2O4S/c1-4-6-21-15(19)17-10-12(3)8-13-9-14(23)11-18(13)16(20)22-7-5-2/h4-5,8,13-14,23H,1-2,6-7,9-11H2,3H3,(H,17,19)
InChIKeyGZQWTXYZAJNIAE-UHFFFAOYSA-N
XLogP2.54
TPSA67.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (2S,4S)-2-[3-(methylamino)-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 57100421
prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(prop-2-enoxycarbonylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 135533247
prop-2-enyl (2S,4R)-4-methoxy-2-(2-methyl-3-oxobut-1-enyl)pyrrolidine-1-carboxylate
CID 57315470
dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate
CID 59955290
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,4S)-2-[2-[(prop-2-enoxycarbonylamino)methylideneamino]ethylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 11773542
prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 135442283
prop-2-enyl (2S,4R)-2-[2-methyl-3-[methyl(methylsulfamoyl)amino]prop-1-enyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57325278
prop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 11717182
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[(2,3-dihydroxyphenyl)sulfonylamino]-2-methylprop-1-enyl]pyrrolidine-1-carboxylate
CID 57003946
prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 59048576
prop-2-enyl 3-oxo-5-(1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl)pyrazolidine-1-carboxylate
CID 19918186

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 85224532) is prop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)NCC(C)=CC1CC(S)CN1C(=O)OCC=C.
What is the InChIKey of prop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is GZQWTXYZAJNIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-4-6-21-15(19)17-10-12(3)8-13-9-14(23)11-18(13)16(20)22-7-5-2/h4-5,8,13-14,23H,1-2,6-7,9-11H2,3H3,(H,17,19).
What are the key properties of prop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate?
prop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 340.45 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 85224532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).