[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-hydroxyethyl] N-tert-butylcarbamate

C13H19NO7 — CID 176729477

IUPAC[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-hydroxyethyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C13H19NO7/c1-12(2,3)14-11(18)19-6-7(15)8-9(16)20-13(4,5)21-10(8)17/h15H,6H2,1-5H3,(H,14,18)
InChIKeyWCRFLSUMVNEFBL-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.16
Rot. Bonds2

About [2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-hydroxyethyl] N-tert-butylcarbamate

[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-hydroxyethyl] N-tert-butylcarbamate (PubChem CID 176729477) has the molecular formula C13H19NO7 and a molecular weight of 301.30 g/mol. Its IUPAC name is [2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-hydroxyethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-hydroxyethyl] N-tert-butylcarbamate
PubChem CID176729477
Molecular FormulaC13H19NO7
Molecular Weight301.30 g/mol
Exact Mass301.12
IUPAC Name[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-hydroxyethyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C13H19NO7/c1-12(2,3)14-11(18)19-6-7(15)8-9(16)20-13(4,5)21-10(8)17/h15H,6H2,1-5H3,(H,14,18)
InChIKeyWCRFLSUMVNEFBL-UHFFFAOYSA-N
XLogP1.16
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-(tert-butylcarbamoyloxy)ethyl N-tert-butylcarbamate
CID 176596941
[(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-3,3-dimethylbutan-2-yl] carbamate
CID 98112632
tert-butyl N-[(2S)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate
CID 54702790
tert-butyl N-[1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-4-methylpentan-2-yl]carbamate
CID 54678471
2,2-dimethylpropyl N-tert-butylcarbamate
CID 11171443
[(1S)-1-[4-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate
CID 175567141
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylpropanoic acid
CID 170908334
(4-bromo-3-fluoro-2-methylbut-2-enyl) N-tert-butylcarbamate
CID 91411546
2,2-difluoroethyl N-tert-butylcarbamate
CID 174785314
[2-(tert-butylamino)-2-oxoethyl] N-methylcarbamate
CID 167524612
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid
CID 168540853
2-[4-(hydroxymethyl)phenyl]ethyl N-tert-butylcarbamate
CID 90775428

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-hydroxyethyl] N-tert-butylcarbamate?
The IUPAC name of [2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-hydroxyethyl] N-tert-butylcarbamate (CID 176729477) is [2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-hydroxyethyl] N-tert-butylcarbamate.
What is the SMILES notation for [2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-hydroxyethyl] N-tert-butylcarbamate?
The canonical SMILES for [2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-hydroxyethyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OCC(O)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of [2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-hydroxyethyl] N-tert-butylcarbamate?
The InChIKey is WCRFLSUMVNEFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO7/c1-12(2,3)14-11(18)19-6-7(15)8-9(16)20-13(4,5)21-10(8)17/h15H,6H2,1-5H3,(H,14,18).
What are the key properties of [2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-hydroxyethyl] N-tert-butylcarbamate?
[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-hydroxyethyl] N-tert-butylcarbamate has a molecular weight of 301.30 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-hydroxyethyl] N-tert-butylcarbamate is sourced from PubChem (CID 176729477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).