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

C16H22N2O5S — CID 10713118

IUPAC(4-methoxyphenyl)methyl (2S,4S)-2-[(methoxycarbonylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCOC(=O)NC[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C16H22N2O5S/c1-21-13-5-3-11(4-6-13)10-23-16(20)18-9-14(24)7-12(18)8-17-15(19)22-2/h3-6,12,14,24H,7-10H2,1-2H3,(H,17,19)/t12-,14-/m0/s1
InChIKeyQBGIAQOECSYXMB-JSGCOSHPSA-N
MW354.43 g/mol
LogP2.06
Rot. Bonds5

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

(4-methoxyphenyl)methyl (2S,4S)-2-[(methoxycarbonylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 10713118) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S,4S)-2-[(methoxycarbonylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S,4S)-2-[(methoxycarbonylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID10713118
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name(4-methoxyphenyl)methyl (2S,4S)-2-[(methoxycarbonylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCOC(=O)NC[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C16H22N2O5S/c1-21-13-5-3-11(4-6-13)10-23-16(20)18-9-14(24)7-12(18)8-17-15(19)22-2/h3-6,12,14,24H,7-10H2,1-2H3,(H,17,19)/t12-,14-/m0/s1
InChIKeyQBGIAQOECSYXMB-JSGCOSHPSA-N
XLogP2.06
TPSA77.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10618773
(4-methoxyphenyl)methyl (2S,4S)-2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10523761
(4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10580598
(4-aminophenyl)methyl 2-methyl-4-sulfanylpyrrolidine-1-carboxylate
CID 123251633
benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246
benzyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 66600351
1-O-[(4-methoxyphenyl)methyl] 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 10572279
(4-methoxyphenyl)methyl (2S,4S)-2-methyl-2-(sulfamoylamino)-4-sulfanylpyrrolidine-1-carboxylate
CID 142640298
(4-nitrophenyl)methyl (2S,4S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10833979
(4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10627949
(4-nitrophenyl)methyl (2S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 151341441
(4-methoxyphenyl)methyl (2S,4S)-2-(hydroxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10721172

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S,4S)-2-[(methoxycarbonylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (2S,4S)-2-[(methoxycarbonylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 10713118) is (4-methoxyphenyl)methyl (2S,4S)-2-[(methoxycarbonylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S,4S)-2-[(methoxycarbonylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S,4S)-2-[(methoxycarbonylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate is COC(=O)NC[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S,4S)-2-[(methoxycarbonylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is QBGIAQOECSYXMB-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-21-13-5-3-11(4-6-13)10-23-16(20)18-9-14(24)7-12(18)8-17-15(19)22-2/h3-6,12,14,24H,7-10H2,1-2H3,(H,17,19)/t12-,14-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S,4S)-2-[(methoxycarbonylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate?
(4-methoxyphenyl)methyl (2S,4S)-2-[(methoxycarbonylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 2.06, 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-[(methoxycarbonylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10713118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).