N'-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]oxamide

C12H22N2O3S — CID 90584428

IUPACN'-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]oxamide
SMILESCOC1(CNC(=O)C(=O)NC(C)(C)C)CCSC1
InChIInChI=1S/C12H22N2O3S/c1-11(2,3)14-10(16)9(15)13-7-12(17-4)5-6-18-8-12/h5-8H2,1-4H3,(H,13,15)(H,14,16)
InChIKeyNKRIWLVAOMLIHN-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.54
Rot. Bonds3

About N'-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]oxamide

N'-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]oxamide (PubChem CID 90584428) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is N'-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]oxamide
PubChem CID90584428
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC NameN'-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]oxamide
SMILESCOC1(CNC(=O)C(=O)NC(C)(C)C)CCSC1
InChIInChI=1S/C12H22N2O3S/c1-11(2,3)14-10(16)9(15)13-7-12(17-4)5-6-18-8-12/h5-8H2,1-4H3,(H,13,15)(H,14,16)
InChIKeyNKRIWLVAOMLIHN-UHFFFAOYSA-N
XLogP0.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]oxamide?
The IUPAC name of N'-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]oxamide (CID 90584428) is N'-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]oxamide.
What is the SMILES notation for N'-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]oxamide?
The canonical SMILES for N'-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]oxamide is COC1(CNC(=O)C(=O)NC(C)(C)C)CCSC1.
What is the InChIKey of N'-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]oxamide?
The InChIKey is NKRIWLVAOMLIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-11(2,3)14-10(16)9(15)13-7-12(17-4)5-6-18-8-12/h5-8H2,1-4H3,(H,13,15)(H,14,16).
What are the key properties of N'-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]oxamide?
N'-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]oxamide has a molecular weight of 274.39 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]oxamide is sourced from PubChem (CID 90584428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).