methyl 4-[1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate

C12H21N3O3S — CID 21023538

IUPACmethyl 4-[1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C(N)C(=O)N2CCSC2)CC1
InChIInChI=1S/C12H21N3O3S/c1-18-12(17)14-4-2-9(3-5-14)10(13)11(16)15-6-7-19-8-15/h9-10H,2-8,13H2,1H3
InChIKeyBEHYKFFRTUVMMX-UHFFFAOYSA-N
MW287.39 g/mol
LogP0.32
Rot. Bonds2

About methyl 4-[1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate

methyl 4-[1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate (PubChem CID 21023538) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is methyl 4-[1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate
PubChem CID21023538
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Namemethyl 4-[1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C(N)C(=O)N2CCSC2)CC1
InChIInChI=1S/C12H21N3O3S/c1-18-12(17)14-4-2-9(3-5-14)10(13)11(16)15-6-7-19-8-15/h9-10H,2-8,13H2,1H3
InChIKeyBEHYKFFRTUVMMX-UHFFFAOYSA-N
XLogP0.32
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Pentanone, 2-amino-3-methyl-1-(3-thiazolidinyl)-, (2S,3S)-
CID 6918465
(2S,3R)-2-amino-3-methyl-1-(1,3-thiazolidin-3-yl)pentan-1-one
CID 9883487
(2S,3S)-3-methyl-1-oxo-1-(1,3-thiazolidin-3-yl)pentan-2-aminium
CID 23647689
(S)-2-Amino-3-methyl-1-thiazolidin-3-yl-pentan-1-one; hydrochloride
CID 11990640
(2S,3R)-3-methyl-1-oxo-1-(1,3-thiazolidin-3-yl)pentan-2-aminium
CID 23647690
2-Amino-3-methyl-1-thiazolidin-3-yl-pentan-1-one
CID 9794235
(2S)-2-amino-3-methyl-1-(1,3-thiazolidin-3-yl)pentan-1-one;hydrochloride
CID 45263139
methyl N-[1-[4-fluoro-2-(2-methylsulfanylethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 163753687
2-Amino-3-methyl-1-(1,3-thiazolidin-3-yl)pentan-1-one;hydrochloride
CID 17982080
tert-butyl N-[3-methyl-1-oxo-1-(1,3-thiazolidin-3-yl)pentan-2-yl]carbamate
CID 23596433
tert-butyl N-[(2S)-3-methyl-1-oxo-1-(1,3-thiazolidin-3-yl)pentan-2-yl]carbamate
CID 58594264
methyl 4-[(1S)-1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate
CID 58619011

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate (CID 21023538) is methyl 4-[1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate is COC(=O)N1CCC(C(N)C(=O)N2CCSC2)CC1.
What is the InChIKey of methyl 4-[1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is BEHYKFFRTUVMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-18-12(17)14-4-2-9(3-5-14)10(13)11(16)15-6-7-19-8-15/h9-10H,2-8,13H2,1H3.
What are the key properties of methyl 4-[1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate?
methyl 4-[1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 287.39 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 21023538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).