(4-methoxyphenyl)methyl (2S,4S)-2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate

C17H21N3O5S — CID 10523761

IUPAC(4-methoxyphenyl)methyl (2S,4S)-2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCOc1ccc(COC(=O)N2C[C@@H](S)C[C@H]2CN2CC(=O)NC2=O)cc1
InChIInChI=1S/C17H21N3O5S/c1-24-13-4-2-11(3-5-13)10-25-17(23)20-8-14(26)6-12(20)7-19-9-15(21)18-16(19)22/h2-5,12,14,26H,6-10H2,1H3,(H,18,21,22)/t12-,14-/m0/s1
InChIKeyPETHFBIJVWHVMO-JSGCOSHPSA-N
MW379.44 g/mol
LogP1.26
Rot. Bonds5

About (4-methoxyphenyl)methyl (2S,4S)-2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate

(4-methoxyphenyl)methyl (2S,4S)-2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 10523761) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S,4S)-2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S,4S)-2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID10523761
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name(4-methoxyphenyl)methyl (2S,4S)-2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCOc1ccc(COC(=O)N2C[C@@H](S)C[C@H]2CN2CC(=O)NC2=O)cc1
InChIInChI=1S/C17H21N3O5S/c1-24-13-4-2-11(3-5-13)10-25-17(23)20-8-14(26)6-12(20)7-19-9-15(21)18-16(19)22/h2-5,12,14,26H,6-10H2,1H3,(H,18,21,22)/t12-,14-/m0/s1
InChIKeyPETHFBIJVWHVMO-JSGCOSHPSA-N
XLogP1.26
TPSA88.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S,4S)-2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (2S,4S)-2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 10523761) is (4-methoxyphenyl)methyl (2S,4S)-2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S,4S)-2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S,4S)-2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate is COc1ccc(COC(=O)N2C[C@@H](S)C[C@H]2CN2CC(=O)NC2=O)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S,4S)-2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is PETHFBIJVWHVMO-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-24-13-4-2-11(3-5-13)10-25-17(23)20-8-14(26)6-12(20)7-19-9-15(21)18-16(19)22/h2-5,12,14,26H,6-10H2,1H3,(H,18,21,22)/t12-,14-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S,4S)-2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate?
(4-methoxyphenyl)methyl (2S,4S)-2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S,4S)-2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10523761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).