ethyl 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate

C18H30N2O4S — CID 42749086

IUPACethyl 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CSCN2C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C18H30N2O4S/c1-5-24-17(23)13-6-8-19(9-7-13)16(22)14-11-25-12-20(14)15(21)10-18(2,3)4/h13-14H,5-12H2,1-4H3
InChIKeyDZJQMETXORKMTK-UHFFFAOYSA-N
MW370.52 g/mol
LogP2.13
Rot. Bonds4

About ethyl 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate (PubChem CID 42749086) has the molecular formula C18H30N2O4S and a molecular weight of 370.52 g/mol. Its IUPAC name is ethyl 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
PubChem CID42749086
Molecular FormulaC18H30N2O4S
Molecular Weight370.52 g/mol
Exact Mass370.19
IUPAC Nameethyl 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CSCN2C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C18H30N2O4S/c1-5-24-17(23)13-6-8-19(9-7-13)16(22)14-11-25-12-20(14)15(21)10-18(2,3)4/h13-14H,5-12H2,1-4H3
InChIKeyDZJQMETXORKMTK-UHFFFAOYSA-N
XLogP2.13
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 3351885
Ethyl 1-(3-propanoyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate
CID 3706919
Ethyl 1-[2-ethyl-3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 4664500
1-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylic acid
CID 16394988
ethyl 1-((R)-3-((R)-5-oxopyrrolidine-2-carbonyl)thiazolidine-4-carbonyl)piperidine-4-carboxylate
CID 16407827
ethyl 1-[(4S)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 25581724
ethyl 1-[(4S)-3-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 25581732
ethyl 1-[(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 40854999
ethyl 1-[(4R)-3-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 40855001
Ethyl 1-(3-pentanoyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylate
CID 42744745
Ethyl 1-[3-(3-methylbut-2-enoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 42745425
Ethyl 1-[3-(2-ethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate
CID 42745458

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate (CID 42749086) is ethyl 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CSCN2C(=O)CC(C)(C)C)CC1.
What is the InChIKey of ethyl 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is DZJQMETXORKMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4S/c1-5-24-17(23)13-6-8-19(9-7-13)16(22)14-11-25-12-20(14)15(21)10-18(2,3)4/h13-14H,5-12H2,1-4H3.
What are the key properties of ethyl 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 370.52 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 42749086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).