prop-2-enyl 3-oxo-5-[(2S,4S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]pyrazolidine-1-carboxylate

C15H21N3O5S — CID 18657913

IUPACprop-2-enyl 3-oxo-5-[(2S,4S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]pyrazolidine-1-carboxylate
SMILESC=CCOC(=O)N1NC(=O)CC1[C@@H]1C[C@H](S)CN1C(=O)OCC=C
InChIInChI=1S/C15H21N3O5S/c1-3-5-22-14(20)17-9-10(24)7-11(17)12-8-13(19)16-18(12)15(21)23-6-4-2/h3-4,10-12,24H,1-2,5-9H2,(H,16,19)/t10-,11-,12?/m0/s1
InChIKeyLUQMMKUZRSDZDH-NDQFZYFBSA-N
MW355.42 g/mol
LogP1.11
Rot. Bonds5

About prop-2-enyl 3-oxo-5-[(2S,4S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]pyrazolidine-1-carboxylate

prop-2-enyl 3-oxo-5-[(2S,4S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]pyrazolidine-1-carboxylate (PubChem CID 18657913) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is prop-2-enyl 3-oxo-5-[(2S,4S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]pyrazolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-oxo-5-[(2S,4S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]pyrazolidine-1-carboxylate
PubChem CID18657913
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Nameprop-2-enyl 3-oxo-5-[(2S,4S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]pyrazolidine-1-carboxylate
SMILESC=CCOC(=O)N1NC(=O)CC1[C@@H]1C[C@H](S)CN1C(=O)OCC=C
InChIInChI=1S/C15H21N3O5S/c1-3-5-22-14(20)17-9-10(24)7-11(17)12-8-13(19)16-18(12)15(21)23-6-4-2/h3-4,10-12,24H,1-2,5-9H2,(H,16,19)/t10-,11-,12?/m0/s1
InChIKeyLUQMMKUZRSDZDH-NDQFZYFBSA-N
XLogP1.11
TPSA88.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-oxo-5-[(2S,4S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]pyrazolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 3-oxo-5-[(2S,4S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]pyrazolidine-1-carboxylate (CID 18657913) is prop-2-enyl 3-oxo-5-[(2S,4S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]pyrazolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 3-oxo-5-[(2S,4S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]pyrazolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 3-oxo-5-[(2S,4S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]pyrazolidine-1-carboxylate is C=CCOC(=O)N1NC(=O)CC1[C@@H]1C[C@H](S)CN1C(=O)OCC=C.
What is the InChIKey of prop-2-enyl 3-oxo-5-[(2S,4S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]pyrazolidine-1-carboxylate?
The InChIKey is LUQMMKUZRSDZDH-NDQFZYFBSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-3-5-22-14(20)17-9-10(24)7-11(17)12-8-13(19)16-18(12)15(21)23-6-4-2/h3-4,10-12,24H,1-2,5-9H2,(H,16,19)/t10-,11-,12?/m0/s1.
What are the key properties of prop-2-enyl 3-oxo-5-[(2S,4S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]pyrazolidine-1-carboxylate?
prop-2-enyl 3-oxo-5-[(2S,4S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]pyrazolidine-1-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-oxo-5-[(2S,4S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]pyrazolidine-1-carboxylate is sourced from PubChem (CID 18657913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).