benzyl (3S,4S)-4-hydroxy-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate;benzyl 4-oxo-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate

C36H38N4O8S2 — CID 161051919

IUPACbenzyl (3S,4S)-4-hydroxy-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate;benzyl 4-oxo-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate
SMILESO=C(CC1CN(C(=O)OCc2ccccc2)CCC1=O)c1nccs1.O=C(C[C@H]1CN(C(=O)OCc2ccccc2)CC[C@@H]1O)c1nccs1
InChIInChI=1S/C18H20N2O4S.C18H18N2O4S/c2*21-15-6-8-20(18(23)24-12-13-4-2-1-3-5-13)11-14(15)10-16(22)17-19-7-9-25-17/h1-5,7,9,14-15,21H,6,8,10-12H2;1-5,7,9,14H,6,8,10-12H2/t14-,15-;/m0./s1
InChIKeyUCGBDUMMBPBXJN-YYLIZZNMSA-N
MW718.85 g/mol
LogP5.68
Rot. Bonds10

About benzyl (3S,4S)-4-hydroxy-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate;benzyl 4-oxo-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate

benzyl (3S,4S)-4-hydroxy-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate;benzyl 4-oxo-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate (PubChem CID 161051919) has the molecular formula C36H38N4O8S2 and a molecular weight of 718.85 g/mol. Its IUPAC name is benzyl (3S,4S)-4-hydroxy-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate;benzyl 4-oxo-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-4-hydroxy-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate;benzyl 4-oxo-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate
PubChem CID161051919
Molecular FormulaC36H38N4O8S2
Molecular Weight718.85 g/mol
Exact Mass718.21
IUPAC Namebenzyl (3S,4S)-4-hydroxy-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate;benzyl 4-oxo-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate
SMILESO=C(CC1CN(C(=O)OCc2ccccc2)CCC1=O)c1nccs1.O=C(C[C@H]1CN(C(=O)OCc2ccccc2)CC[C@@H]1O)c1nccs1
InChIInChI=1S/C18H20N2O4S.C18H18N2O4S/c2*21-15-6-8-20(18(23)24-12-13-4-2-1-3-5-13)11-14(15)10-16(22)17-19-7-9-25-17/h1-5,7,9,14-15,21H,6,8,10-12H2;1-5,7,9,14H,6,8,10-12H2/t14-,15-;/m0./s1
InChIKeyUCGBDUMMBPBXJN-YYLIZZNMSA-N
XLogP5.68
TPSA156.30 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.85
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze benzyl (3S,4S)-4-hydroxy-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate;benzyl 4-oxo-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 91755235
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
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CID 52915467
4-oxo-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 53249825
benzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate
CID 124678777
benzyl (3R)-3-[4-(1,3-thiazol-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate
CID 97191762
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
benzyl (3S)-3-(2-methoxy-2-oxoethyl)-4-oxopiperidine-1-carboxylate;trifluoromethylbenzene
CID 143554181
benzyl 3-azido-4-hydroxypiperidine-1-carboxylate
CID 59455704
benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate
CID 155921089
benzyl 3-isocyano-4-oxopiperidine-1-carboxylate
CID 123682168

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-4-hydroxy-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate;benzyl 4-oxo-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-4-hydroxy-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate;benzyl 4-oxo-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate (CID 161051919) is benzyl (3S,4S)-4-hydroxy-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate;benzyl 4-oxo-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-4-hydroxy-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate;benzyl 4-oxo-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-4-hydroxy-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate;benzyl 4-oxo-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate is O=C(CC1CN(C(=O)OCc2ccccc2)CCC1=O)c1nccs1.O=C(C[C@H]1CN(C(=O)OCc2ccccc2)CC[C@@H]1O)c1nccs1.
What is the InChIKey of benzyl (3S,4S)-4-hydroxy-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate;benzyl 4-oxo-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is UCGBDUMMBPBXJN-YYLIZZNMSA-N. The full InChI is InChI=1S/C18H20N2O4S.C18H18N2O4S/c2*21-15-6-8-20(18(23)24-12-13-4-2-1-3-5-13)11-14(15)10-16(22)17-19-7-9-25-17/h1-5,7,9,14-15,21H,6,8,10-12H2;1-5,7,9,14H,6,8,10-12H2/t14-,15-;/m0./s1.
What are the key properties of benzyl (3S,4S)-4-hydroxy-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate;benzyl 4-oxo-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate?
benzyl (3S,4S)-4-hydroxy-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate;benzyl 4-oxo-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 718.85 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-4-hydroxy-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate;benzyl 4-oxo-3-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 161051919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).