tert-butyl N-[2-(4-formyl-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]carbamate

C13H22N2O4S — CID 20624409

IUPACtert-butyl N-[2-(4-formyl-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1C(C=O)CSC1(C)C
InChIInChI=1S/C13H22N2O4S/c1-12(2,3)19-11(18)14-6-10(17)15-9(7-16)8-20-13(15,4)5/h7,9H,6,8H2,1-5H3,(H,14,18)
InChIKeyDFIMQNPJCJTRLG-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.39
Rot. Bonds3

About tert-butyl N-[2-(4-formyl-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]carbamate

tert-butyl N-[2-(4-formyl-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]carbamate (PubChem CID 20624409) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is tert-butyl N-[2-(4-formyl-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-formyl-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]carbamate
PubChem CID20624409
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Nametert-butyl N-[2-(4-formyl-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1C(C=O)CSC1(C)C
InChIInChI=1S/C13H22N2O4S/c1-12(2,3)19-11(18)14-6-10(17)15-9(7-16)8-20-13(15,4)5/h7,9H,6,8H2,1-5H3,(H,14,18)
InChIKeyDFIMQNPJCJTRLG-UHFFFAOYSA-N
XLogP1.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-formyl-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-formyl-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]carbamate (CID 20624409) is tert-butyl N-[2-(4-formyl-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-formyl-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-formyl-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1C(C=O)CSC1(C)C.
What is the InChIKey of tert-butyl N-[2-(4-formyl-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]carbamate?
The InChIKey is DFIMQNPJCJTRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-12(2,3)19-11(18)14-6-10(17)15-9(7-16)8-20-13(15,4)5/h7,9H,6,8H2,1-5H3,(H,14,18).
What are the key properties of tert-butyl N-[2-(4-formyl-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]carbamate?
tert-butyl N-[2-(4-formyl-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]carbamate has a molecular weight of 302.40 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-formyl-2,2-dimethyl-1,3-thiazolidin-3-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 20624409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).