benzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate

C22H24N2O5S — CID 90697566

IUPACbenzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N(C(=O)C1CC(S)CN1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H24N2O5S/c1-2-28-22(27)24(17-11-7-4-8-12-17)20(25)19-13-18(30)14-23(19)21(26)29-15-16-9-5-3-6-10-16/h3-12,18-19,30H,2,13-15H2,1H3
InChIKeyHRFQREDOVXZIPN-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.89
Rot. Bonds5

About benzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate

benzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 90697566) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is benzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID90697566
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Namebenzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N(C(=O)C1CC(S)CN1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H24N2O5S/c1-2-28-22(27)24(17-11-7-4-8-12-17)20(25)19-13-18(30)14-23(19)21(26)29-15-16-9-5-3-6-10-16/h3-12,18-19,30H,2,13-15H2,1H3
InChIKeyHRFQREDOVXZIPN-UHFFFAOYSA-N
XLogP3.89
TPSA76.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
1-O-benzyl 2-O-ethyl (2S,5S)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193062
1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193064
1-O-benzyl 2-O-ethyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 18391505
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
CID 22802136
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate
CID 141178625
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 90697566) is benzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate is CCOC(=O)N(C(=O)C1CC(S)CN1C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is HRFQREDOVXZIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-2-28-22(27)24(17-11-7-4-8-12-17)20(25)19-13-18(30)14-23(19)21(26)29-15-16-9-5-3-6-10-16/h3-12,18-19,30H,2,13-15H2,1H3.
What are the key properties of benzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
benzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90697566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).