[(4-methylphenyl)-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl] sulfite

C20H22NO5S- — CID 91505551

IUPAC[(4-methylphenyl)-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl] sulfite
SMILESCc1ccc(C(OS(=O)[O-])C2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H23NO5S/c1-15-9-11-17(12-10-15)19(26-27(23)24)18-8-5-13-21(18)20(22)25-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,23,24)/p-1
InChIKeyUTEYTACTCYKGBT-UHFFFAOYSA-M
MW388.47 g/mol
LogP3.65
Rot. Bonds6

About [(4-methylphenyl)-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl] sulfite

[(4-methylphenyl)-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl] sulfite (PubChem CID 91505551) has the molecular formula C20H22NO5S- and a molecular weight of 388.47 g/mol. Its IUPAC name is [(4-methylphenyl)-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl] sulfite.

Molecular Properties

Compound Name[(4-methylphenyl)-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl] sulfite
PubChem CID91505551
Molecular FormulaC20H22NO5S-
Molecular Weight388.47 g/mol
Exact Mass388.12
IUPAC Name[(4-methylphenyl)-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl] sulfite
SMILESCc1ccc(C(OS(=O)[O-])C2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H23NO5S/c1-15-9-11-17(12-10-15)19(26-27(23)24)18-8-5-13-21(18)20(22)25-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,23,24)/p-1
InChIKeyUTEYTACTCYKGBT-UHFFFAOYSA-M
XLogP3.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
CID 67770305
benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate
CID 101064056
benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
CID 56976616
benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 50899991
benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate
CID 68745520
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate
CID 115006824
sodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate
CID 165454151
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate
CID 71512342
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841

Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl] sulfite?
The IUPAC name of [(4-methylphenyl)-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl] sulfite (CID 91505551) is [(4-methylphenyl)-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl] sulfite.
What is the SMILES notation for [(4-methylphenyl)-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl] sulfite?
The canonical SMILES for [(4-methylphenyl)-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl] sulfite is Cc1ccc(C(OS(=O)[O-])C2CCCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of [(4-methylphenyl)-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl] sulfite?
The InChIKey is UTEYTACTCYKGBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23NO5S/c1-15-9-11-17(12-10-15)19(26-27(23)24)18-8-5-13-21(18)20(22)25-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,23,24)/p-1.
What are the key properties of [(4-methylphenyl)-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl] sulfite?
[(4-methylphenyl)-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl] sulfite has a molecular weight of 388.47 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl] sulfite is sourced from PubChem (CID 91505551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).