ethyl 3,4-dibenzoyl-1-benzyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate

C33H31NO4S — CID 138377492

IUPACethyl 3,4-dibenzoyl-1-benzyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1C(C(=O)c2ccccc2)C(C(=O)c2ccccc2)C(c2ccc(C)s2)N1Cc1ccccc1
InChIInChI=1S/C33H31NO4S/c1-3-38-33(37)30-28(32(36)25-17-11-6-12-18-25)27(31(35)24-15-9-5-10-16-24)29(26-20-19-22(2)39-26)34(30)21-23-13-7-4-8-14-23/h4-20,27-30H,3,21H2,1-2H3
InChIKeyWMZVZDNKDRIGGB-UHFFFAOYSA-N
MW537.68 g/mol
LogP6.54
Rot. Bonds9

About ethyl 3,4-dibenzoyl-1-benzyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate

ethyl 3,4-dibenzoyl-1-benzyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate (PubChem CID 138377492) has the molecular formula C33H31NO4S and a molecular weight of 537.68 g/mol. Its IUPAC name is ethyl 3,4-dibenzoyl-1-benzyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dibenzoyl-1-benzyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate
PubChem CID138377492
Molecular FormulaC33H31NO4S
Molecular Weight537.68 g/mol
Exact Mass537.20
IUPAC Nameethyl 3,4-dibenzoyl-1-benzyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1C(C(=O)c2ccccc2)C(C(=O)c2ccccc2)C(c2ccc(C)s2)N1Cc1ccccc1
InChIInChI=1S/C33H31NO4S/c1-3-38-33(37)30-28(32(36)25-17-11-6-12-18-25)27(31(35)24-15-9-5-10-16-24)29(26-20-19-22(2)39-26)34(30)21-23-13-7-4-8-14-23/h4-20,27-30H,3,21H2,1-2H3
InChIKeyWMZVZDNKDRIGGB-UHFFFAOYSA-N
XLogP6.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate
CID 101361732
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
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14-O-ethyl 13-O-methyl (12S,13R,14R,16S)-15-benzyl-11-oxa-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-13,14-dicarboxylate
CID 135012068
ethyl (1S,2R,3R)-2-benzoyl-3-(furan-2-carbonyl)cyclopropane-1-carboxylate
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CID 54682554
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CID 45482826
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dibenzoyl-1-benzyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 3,4-dibenzoyl-1-benzyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate (CID 138377492) is ethyl 3,4-dibenzoyl-1-benzyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 3,4-dibenzoyl-1-benzyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 3,4-dibenzoyl-1-benzyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate is CCOC(=O)C1C(C(=O)c2ccccc2)C(C(=O)c2ccccc2)C(c2ccc(C)s2)N1Cc1ccccc1.
What is the InChIKey of ethyl 3,4-dibenzoyl-1-benzyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is WMZVZDNKDRIGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO4S/c1-3-38-33(37)30-28(32(36)25-17-11-6-12-18-25)27(31(35)24-15-9-5-10-16-24)29(26-20-19-22(2)39-26)34(30)21-23-13-7-4-8-14-23/h4-20,27-30H,3,21H2,1-2H3.
What are the key properties of ethyl 3,4-dibenzoyl-1-benzyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate?
ethyl 3,4-dibenzoyl-1-benzyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 537.68 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dibenzoyl-1-benzyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 138377492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).