prop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate

C22H29N3O5S — CID 57289162

IUPACprop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](S)C[C@H]1C(=O)N1CCN(CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C22H29N3O5S/c1-2-12-29-22(28)25-14-18(31)13-19(25)21(27)24-10-8-23(9-11-24)15-20(26)30-16-17-6-4-3-5-7-17/h2-7,18-19,31H,1,8-16H2/t18-,19-/m0/s1
InChIKeyDOISIBFEZCHCQU-OALUTQOASA-N
MW447.56 g/mol
LogP1.57
Rot. Bonds7

About prop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 57289162) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID57289162
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Nameprop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](S)C[C@H]1C(=O)N1CCN(CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C22H29N3O5S/c1-2-12-29-22(28)25-14-18(31)13-19(25)21(27)24-10-8-23(9-11-24)15-20(26)30-16-17-6-4-3-5-7-17/h2-7,18-19,31H,1,8-16H2/t18-,19-/m0/s1
InChIKeyDOISIBFEZCHCQU-OALUTQOASA-N
XLogP1.57
TPSA79.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4-nitrophenyl)methyl (2S,4S)-2-[4-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 86753699
prop-2-enyl 4-[(2S,4R)-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 139709258
prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 139709267
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 2-[4-(2-aminoacetyl)piperazin-1-yl]acetate
CID 67570184
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
benzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 90697566
benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246
benzyl 2-[4-[3-(4-carbamothioylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]acetate
CID 19965523
benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761023
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate
CID 167020418

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 57289162) is prop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](S)C[C@H]1C(=O)N1CCN(CC(=O)OCc2ccccc2)CC1.
What is the InChIKey of prop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is DOISIBFEZCHCQU-OALUTQOASA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-2-12-29-22(28)25-14-18(31)13-19(25)21(27)24-10-8-23(9-11-24)15-20(26)30-16-17-6-4-3-5-7-17/h2-7,18-19,31H,1,8-16H2/t18-,19-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 57289162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).