ethyl 1-(4-methoxybenzoyl)-3-[(4-methylphenyl)-sulfinooxymethyl]pyrrolidine-3-carboxylate

C23H27NO7S — CID 91202371

IUPACethyl 1-(4-methoxybenzoyl)-3-[(4-methylphenyl)-sulfinooxymethyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C(OS(=O)O)c2ccc(C)cc2)CCN(C(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C23H27NO7S/c1-4-30-22(26)23(20(31-32(27)28)17-7-5-16(2)6-8-17)13-14-24(15-23)21(25)18-9-11-19(29-3)12-10-18/h5-12,20H,4,13-15H2,1-3H3,(H,27,28)
InChIKeyMDWDCHPBAPJISK-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.29
Rot. Bonds8

About ethyl 1-(4-methoxybenzoyl)-3-[(4-methylphenyl)-sulfinooxymethyl]pyrrolidine-3-carboxylate

ethyl 1-(4-methoxybenzoyl)-3-[(4-methylphenyl)-sulfinooxymethyl]pyrrolidine-3-carboxylate (PubChem CID 91202371) has the molecular formula C23H27NO7S and a molecular weight of 461.54 g/mol. Its IUPAC name is ethyl 1-(4-methoxybenzoyl)-3-[(4-methylphenyl)-sulfinooxymethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methoxybenzoyl)-3-[(4-methylphenyl)-sulfinooxymethyl]pyrrolidine-3-carboxylate
PubChem CID91202371
Molecular FormulaC23H27NO7S
Molecular Weight461.54 g/mol
Exact Mass461.15
IUPAC Nameethyl 1-(4-methoxybenzoyl)-3-[(4-methylphenyl)-sulfinooxymethyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C(OS(=O)O)c2ccc(C)cc2)CCN(C(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C23H27NO7S/c1-4-30-22(26)23(20(31-32(27)28)17-7-5-16(2)6-8-17)13-14-24(15-23)21(25)18-9-11-19(29-3)12-10-18/h5-12,20H,4,13-15H2,1-3H3,(H,27,28)
InChIKeyMDWDCHPBAPJISK-UHFFFAOYSA-N
XLogP3.29
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322203
ethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322193
1-(4-methoxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982451
ethyl 3-[[4-(4-fluorophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322219
ethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate
CID 91294315
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
1-[2-(4-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 97449095
(3S)-5-methoxy-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103698
N-[(4-methoxyphenyl)methyl]-4-methyl-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 52999111
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
ethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate
CID 99841061
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methoxybenzoyl)-3-[(4-methylphenyl)-sulfinooxymethyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-methoxybenzoyl)-3-[(4-methylphenyl)-sulfinooxymethyl]pyrrolidine-3-carboxylate (CID 91202371) is ethyl 1-(4-methoxybenzoyl)-3-[(4-methylphenyl)-sulfinooxymethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methoxybenzoyl)-3-[(4-methylphenyl)-sulfinooxymethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methoxybenzoyl)-3-[(4-methylphenyl)-sulfinooxymethyl]pyrrolidine-3-carboxylate is CCOC(=O)C1(C(OS(=O)O)c2ccc(C)cc2)CCN(C(=O)c2ccc(OC)cc2)C1.
What is the InChIKey of ethyl 1-(4-methoxybenzoyl)-3-[(4-methylphenyl)-sulfinooxymethyl]pyrrolidine-3-carboxylate?
The InChIKey is MDWDCHPBAPJISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7S/c1-4-30-22(26)23(20(31-32(27)28)17-7-5-16(2)6-8-17)13-14-24(15-23)21(25)18-9-11-19(29-3)12-10-18/h5-12,20H,4,13-15H2,1-3H3,(H,27,28).
What are the key properties of ethyl 1-(4-methoxybenzoyl)-3-[(4-methylphenyl)-sulfinooxymethyl]pyrrolidine-3-carboxylate?
ethyl 1-(4-methoxybenzoyl)-3-[(4-methylphenyl)-sulfinooxymethyl]pyrrolidine-3-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methoxybenzoyl)-3-[(4-methylphenyl)-sulfinooxymethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 91202371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).