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

C18H24N2O4S — CID 10618773

IUPAC(4-methoxyphenyl)methyl (2S,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCOc1ccc(COC(=O)N2C[C@@H](S)C[C@H]2CN2CCCC2=O)cc1
InChIInChI=1S/C18H24N2O4S/c1-23-15-6-4-13(5-7-15)12-24-18(22)20-11-16(25)9-14(20)10-19-8-2-3-17(19)21/h4-7,14,16,25H,2-3,8-12H2,1H3/t14-,16-/m0/s1
InChIKeySXQUAIXNNUPUDS-HOCLYGCPSA-N
MW364.47 g/mol
LogP2.33
Rot. Bonds5

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

(4-methoxyphenyl)methyl (2S,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 10618773) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID10618773
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name(4-methoxyphenyl)methyl (2S,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCOc1ccc(COC(=O)N2C[C@@H](S)C[C@H]2CN2CCCC2=O)cc1
InChIInChI=1S/C18H24N2O4S/c1-23-15-6-4-13(5-7-15)12-24-18(22)20-11-16(25)9-14(20)10-19-8-2-3-17(19)21/h4-7,14,16,25H,2-3,8-12H2,1H3/t14-,16-/m0/s1
InChIKeySXQUAIXNNUPUDS-HOCLYGCPSA-N
XLogP2.33
TPSA59.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl (2S,4S)-2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10523761
(4-methoxyphenyl)methyl (2S,4S)-2-[(methoxycarbonylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10713118
benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246
(4-aminophenyl)methyl 2-methyl-4-sulfanylpyrrolidine-1-carboxylate
CID 123251633
(4-methoxyphenyl)methyl (2S,4S)-2-(hydroxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10721172
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78865696
(4-methoxyphenyl)methoxymethanethioic S-acid
CID 139442271
(4-methoxyphenyl)methyl (2S,4S)-2-methyl-2-(sulfamoylamino)-4-sulfanylpyrrolidine-1-carboxylate
CID 142640298
1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea
CID 8677198
(4-nitrophenyl)methyl (2S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 151341441
benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate
CID 101131554
1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-one
CID 102373052

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (2S,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 10618773) is (4-methoxyphenyl)methyl (2S,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate is COc1ccc(COC(=O)N2C[C@@H](S)C[C@H]2CN2CCCC2=O)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is SXQUAIXNNUPUDS-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-23-15-6-4-13(5-7-15)12-24-18(22)20-11-16(25)9-14(20)10-19-8-2-3-17(19)21/h4-7,14,16,25H,2-3,8-12H2,1H3/t14-,16-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate?
(4-methoxyphenyl)methyl (2S,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10618773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).