benzyl (2S)-2-(1-oxo-1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

C16H20N2O4S — CID 46889312

IUPACbenzyl (2S)-2-(1-oxo-1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESO=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCS(=O)C1
InChIInChI=1S/C16H20N2O4S/c19-15(17-9-10-23(21)12-17)14-7-4-8-18(14)16(20)22-11-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2/t14-,23?/m0/s1
InChIKeyBEKYTVSHBMXCAV-JRQMZCAUSA-N
MW336.41 g/mol
LogP1.34
Rot. Bonds3

About benzyl (2S)-2-(1-oxo-1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

benzyl (2S)-2-(1-oxo-1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 46889312) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is benzyl (2S)-2-(1-oxo-1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(1-oxo-1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID46889312
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Namebenzyl (2S)-2-(1-oxo-1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESO=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCS(=O)C1
InChIInChI=1S/C16H20N2O4S/c19-15(17-9-10-23(21)12-17)14-7-4-8-18(14)16(20)22-11-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2/t14-,23?/m0/s1
InChIKeyBEKYTVSHBMXCAV-JRQMZCAUSA-N
XLogP1.34
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(1-oxo-1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(1-oxo-1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (CID 46889312) is benzyl (2S)-2-(1-oxo-1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(1-oxo-1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(1-oxo-1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCS(=O)C1.
What is the InChIKey of benzyl (2S)-2-(1-oxo-1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is BEKYTVSHBMXCAV-JRQMZCAUSA-N. The full InChI is InChI=1S/C16H20N2O4S/c19-15(17-9-10-23(21)12-17)14-7-4-8-18(14)16(20)22-11-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2/t14-,23?/m0/s1.
What are the key properties of benzyl (2S)-2-(1-oxo-1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-(1-oxo-1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(1-oxo-1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 46889312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).