sodium 3-[bis(2-methylpropyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

C17H28NNaO3 — CID 141182991

IUPACsodium 3-[bis(2-methylpropyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)CN(CC(C)C)C(=O)C1C2CCC(C2)C1C(=O)[O-].[Na+]
InChIInChI=1S/C17H29NO3.Na/c1-10(2)8-18(9-11(3)4)16(19)14-12-5-6-13(7-12)15(14)17(20)21;/h10-15H,5-9H2,1-4H3,(H,20,21);/q;+1/p-1
InChIKeyCZEMTGOKRYVTGN-UHFFFAOYSA-M
MW317.41 g/mol
LogP-1.46
Rot. Bonds6

About sodium 3-[bis(2-methylpropyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

sodium 3-[bis(2-methylpropyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 141182991) has the molecular formula C17H28NNaO3 and a molecular weight of 317.41 g/mol. Its IUPAC name is sodium 3-[bis(2-methylpropyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium 3-[bis(2-methylpropyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID141182991
Molecular FormulaC17H28NNaO3
Molecular Weight317.41 g/mol
Exact Mass317.20
IUPAC Namesodium 3-[bis(2-methylpropyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)CN(CC(C)C)C(=O)C1C2CCC(C2)C1C(=O)[O-].[Na+]
InChIInChI=1S/C17H29NO3.Na/c1-10(2)8-18(9-11(3)4)16(19)14-12-5-6-13(7-12)15(14)17(20)21;/h10-15H,5-9H2,1-4H3,(H,20,21);/q;+1/p-1
InChIKeyCZEMTGOKRYVTGN-UHFFFAOYSA-M
XLogP-1.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-1.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[bis(2-methylpropyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of sodium 3-[bis(2-methylpropyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 141182991) is sodium 3-[bis(2-methylpropyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for sodium 3-[bis(2-methylpropyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for sodium 3-[bis(2-methylpropyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is CC(C)CN(CC(C)C)C(=O)C1C2CCC(C2)C1C(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[bis(2-methylpropyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CZEMTGOKRYVTGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H29NO3.Na/c1-10(2)8-18(9-11(3)4)16(19)14-12-5-6-13(7-12)15(14)17(20)21;/h10-15H,5-9H2,1-4H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 3-[bis(2-methylpropyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
sodium 3-[bis(2-methylpropyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 317.41 g/mol, XLogP of -1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[bis(2-methylpropyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 141182991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).