disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate;propan-2-yl N-phenylcarbamate

C18H21NNa2O7 — CID 23618870

IUPACdisodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate;propan-2-yl N-phenylcarbamate
SMILESCC(C)OC(=O)Nc1ccccc1.O=C([O-])C1C2CCC(O2)C1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H13NO2.C8H10O5.2Na/c1-8(2)13-10(12)11-9-6-4-3-5-7-9;9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-8H,1-2H3,(H,11,12);3-6H,1-2H2,(H,9,10)(H,11,12);;/q;;2*+1/p-2
InChIKeyYVEARADXBHTRPH-UHFFFAOYSA-L
MW409.35 g/mol
LogP-6.07
Rot. Bonds4

About disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate;propan-2-yl N-phenylcarbamate

disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate;propan-2-yl N-phenylcarbamate (PubChem CID 23618870) has the molecular formula C18H21NNa2O7 and a molecular weight of 409.35 g/mol. Its IUPAC name is disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate;propan-2-yl N-phenylcarbamate.

Molecular Properties

Compound Namedisodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate;propan-2-yl N-phenylcarbamate
PubChem CID23618870
Molecular FormulaC18H21NNa2O7
Molecular Weight409.35 g/mol
Exact Mass409.11
IUPAC Namedisodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate;propan-2-yl N-phenylcarbamate
SMILESCC(C)OC(=O)Nc1ccccc1.O=C([O-])C1C2CCC(O2)C1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H13NO2.C8H10O5.2Na/c1-8(2)13-10(12)11-9-6-4-3-5-7-9;9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-8H,1-2H3,(H,11,12);3-6H,1-2H2,(H,9,10)(H,11,12);;/q;;2*+1/p-2
InChIKeyYVEARADXBHTRPH-UHFFFAOYSA-L
XLogP-6.07
TPSA127.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 5-6.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate;propan-2-yl N-phenylcarbamate?
The IUPAC name of disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate;propan-2-yl N-phenylcarbamate (CID 23618870) is disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate;propan-2-yl N-phenylcarbamate.
What is the SMILES notation for disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate;propan-2-yl N-phenylcarbamate?
The canonical SMILES for disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate;propan-2-yl N-phenylcarbamate is CC(C)OC(=O)Nc1ccccc1.O=C([O-])C1C2CCC(O2)C1C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate;propan-2-yl N-phenylcarbamate?
The InChIKey is YVEARADXBHTRPH-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H13NO2.C8H10O5.2Na/c1-8(2)13-10(12)11-9-6-4-3-5-7-9;9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-8H,1-2H3,(H,11,12);3-6H,1-2H2,(H,9,10)(H,11,12);;/q;;2*+1/p-2.
What are the key properties of disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate;propan-2-yl N-phenylcarbamate?
disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate;propan-2-yl N-phenylcarbamate has a molecular weight of 409.35 g/mol, XLogP of -6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate;propan-2-yl N-phenylcarbamate is sourced from PubChem (CID 23618870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).