[(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl] carbamate

C10H13NO7 — CID 178056114

IUPAC[(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl] carbamate
SMILESC[C@@H](OC(N)=O)C(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H13NO7/c1-4(16-9(11)15)6(12)5-7(13)17-10(2,3)18-8(5)14/h4,12H,1-3H3,(H2,11,15)/t4-/m1/s1
InChIKeyIIYUBIMNRJDXJP-SCSAIBSYSA-N
MW259.21 g/mol
LogP0.12
Rot. Bonds2

About [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl] carbamate

[(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl] carbamate (PubChem CID 178056114) has the molecular formula C10H13NO7 and a molecular weight of 259.21 g/mol. Its IUPAC name is [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl] carbamate.

Molecular Properties

Compound Name[(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl] carbamate
PubChem CID178056114
Molecular FormulaC10H13NO7
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name[(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl] carbamate
SMILESC[C@@H](OC(N)=O)C(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H13NO7/c1-4(16-9(11)15)6(12)5-7(13)17-10(2,3)18-8(5)14/h4,12H,1-3H3,(H2,11,15)/t4-/m1/s1
InChIKeyIIYUBIMNRJDXJP-SCSAIBSYSA-N
XLogP0.12
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 50.12
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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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl] carbamate?
The IUPAC name of [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl] carbamate (CID 178056114) is [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl] carbamate.
What is the SMILES notation for [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl] carbamate?
The canonical SMILES for [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl] carbamate is C[C@@H](OC(N)=O)C(O)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl] carbamate?
The InChIKey is IIYUBIMNRJDXJP-SCSAIBSYSA-N. The full InChI is InChI=1S/C10H13NO7/c1-4(16-9(11)15)6(12)5-7(13)17-10(2,3)18-8(5)14/h4,12H,1-3H3,(H2,11,15)/t4-/m1/s1.
What are the key properties of [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl] carbamate?
[(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl] carbamate has a molecular weight of 259.21 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxypropan-2-yl] carbamate is sourced from PubChem (CID 178056114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).