benzyl 2-[1-hydroxy-1-(1,3-thiazolidin-3-yl)ethyl]-4-oxopyrrolidine-1-carboxylate

C17H22N2O4S — CID 123271038

IUPACbenzyl 2-[1-hydroxy-1-(1,3-thiazolidin-3-yl)ethyl]-4-oxopyrrolidine-1-carboxylate
SMILESCC(O)(C1CC(=O)CN1C(=O)OCc1ccccc1)N1CCSC1
InChIInChI=1S/C17H22N2O4S/c1-17(22,18-7-8-24-12-18)15-9-14(20)10-19(15)16(21)23-11-13-5-3-2-4-6-13/h2-6,15,22H,7-12H2,1H3
InChIKeyVAIXPWFHWVEJAW-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.68
Rot. Bonds4

About benzyl 2-[1-hydroxy-1-(1,3-thiazolidin-3-yl)ethyl]-4-oxopyrrolidine-1-carboxylate

benzyl 2-[1-hydroxy-1-(1,3-thiazolidin-3-yl)ethyl]-4-oxopyrrolidine-1-carboxylate (PubChem CID 123271038) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is benzyl 2-[1-hydroxy-1-(1,3-thiazolidin-3-yl)ethyl]-4-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[1-hydroxy-1-(1,3-thiazolidin-3-yl)ethyl]-4-oxopyrrolidine-1-carboxylate
PubChem CID123271038
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Namebenzyl 2-[1-hydroxy-1-(1,3-thiazolidin-3-yl)ethyl]-4-oxopyrrolidine-1-carboxylate
SMILESCC(O)(C1CC(=O)CN1C(=O)OCc1ccccc1)N1CCSC1
InChIInChI=1S/C17H22N2O4S/c1-17(22,18-7-8-24-12-18)15-9-14(20)10-19(15)16(21)23-11-13-5-3-2-4-6-13/h2-6,15,22H,7-12H2,1H3
InChIKeyVAIXPWFHWVEJAW-UHFFFAOYSA-N
XLogP1.68
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465
benzyl 1,3-thiazolidine-3-carboxylate
CID 139958620
benzyl 3-methyl-5-oxopiperidine-1-carboxylate
CID 163219670
(2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 15485548
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate
CID 53442652
1-O-benzyl 2-O-methyl 3-oxo-5-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 162782371
benzyl (2R)-2-benzyl-3-oxoazetidine-1-carboxylate
CID 101153820
benzyl 2,3-dimethylpiperazine-1-carboxylate
CID 66936127
1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169193163

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-hydroxy-1-(1,3-thiazolidin-3-yl)ethyl]-4-oxopyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[1-hydroxy-1-(1,3-thiazolidin-3-yl)ethyl]-4-oxopyrrolidine-1-carboxylate (CID 123271038) is benzyl 2-[1-hydroxy-1-(1,3-thiazolidin-3-yl)ethyl]-4-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[1-hydroxy-1-(1,3-thiazolidin-3-yl)ethyl]-4-oxopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[1-hydroxy-1-(1,3-thiazolidin-3-yl)ethyl]-4-oxopyrrolidine-1-carboxylate is CC(O)(C1CC(=O)CN1C(=O)OCc1ccccc1)N1CCSC1.
What is the InChIKey of benzyl 2-[1-hydroxy-1-(1,3-thiazolidin-3-yl)ethyl]-4-oxopyrrolidine-1-carboxylate?
The InChIKey is VAIXPWFHWVEJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-17(22,18-7-8-24-12-18)15-9-14(20)10-19(15)16(21)23-11-13-5-3-2-4-6-13/h2-6,15,22H,7-12H2,1H3.
What are the key properties of benzyl 2-[1-hydroxy-1-(1,3-thiazolidin-3-yl)ethyl]-4-oxopyrrolidine-1-carboxylate?
benzyl 2-[1-hydroxy-1-(1,3-thiazolidin-3-yl)ethyl]-4-oxopyrrolidine-1-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-hydroxy-1-(1,3-thiazolidin-3-yl)ethyl]-4-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 123271038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).