(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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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).