methyl 1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate;dihydrochloride

C15H27Cl2N3O3S — CID 67508133

IUPACmethyl 1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate;dihydrochloride
SMILESCOC(=O)C1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1.Cl.Cl
InChIInChI=1S/C15H25N3O3S.2ClH/c1-21-15(20)11-2-4-17(5-3-11)12-8-13(16-9-12)14(19)18-6-7-22-10-18;;/h11-13,16H,2-10H2,1H3;2*1H/t12-,13-;;/m0../s1
InChIKeyQEJNFQIAIVFHJQ-NJHZPMQHSA-N
MW400.37 g/mol
LogP0.98
Rot. Bonds3

About methyl 1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate;dihydrochloride

methyl 1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate;dihydrochloride (PubChem CID 67508133) has the molecular formula C15H27Cl2N3O3S and a molecular weight of 400.37 g/mol. Its IUPAC name is methyl 1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate;dihydrochloride
PubChem CID67508133
Molecular FormulaC15H27Cl2N3O3S
Molecular Weight400.37 g/mol
Exact Mass399.12
IUPAC Namemethyl 1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate;dihydrochloride
SMILESCOC(=O)C1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1.Cl.Cl
InChIInChI=1S/C15H25N3O3S.2ClH/c1-21-15(20)11-2-4-17(5-3-11)12-8-13(16-9-12)14(19)18-6-7-22-10-18;;/h11-13,16H,2-10H2,1H3;2*1H/t12-,13-;;/m0../s1
InChIKeyQEJNFQIAIVFHJQ-NJHZPMQHSA-N
XLogP0.98
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate;dihydrochloride with MolForge

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Related Compounds

methyl 4-[(1S)-1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate
CID 58619011
methyl 1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate
CID 67506003
methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride
CID 67506724
methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 67506725
2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride
CID 67507495
2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 67507496
3-methyl-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one;dihydrochloride
CID 67507744
methyl 1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate
CID 67508134
1-acetyl-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 91018667
ethyl 1-((R)-3-((R)-5-oxopyrrolidine-2-carbonyl)thiazolidine-4-carbonyl)piperidine-4-carboxylate
CID 16407827
Methyl 4-[1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate
CID 21023538
ethyl 1-[(4S)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 25581724

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate;dihydrochloride?
The IUPAC name of methyl 1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate;dihydrochloride (CID 67508133) is methyl 1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate;dihydrochloride?
The canonical SMILES for methyl 1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate;dihydrochloride is COC(=O)C1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1.Cl.Cl.
What is the InChIKey of methyl 1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate;dihydrochloride?
The InChIKey is QEJNFQIAIVFHJQ-NJHZPMQHSA-N. The full InChI is InChI=1S/C15H25N3O3S.2ClH/c1-21-15(20)11-2-4-17(5-3-11)12-8-13(16-9-12)14(19)18-6-7-22-10-18;;/h11-13,16H,2-10H2,1H3;2*1H/t12-,13-;;/m0../s1.
What are the key properties of methyl 1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate;dihydrochloride?
methyl 1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate;dihydrochloride has a molecular weight of 400.37 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate;dihydrochloride is sourced from PubChem (CID 67508133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).