sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]cyclohexane-1-carboxylate

C11H20NNaO3 — CID 173371131

IUPACsodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]cyclohexane-1-carboxylate
SMILESCC(C)(CO)NC1CCCCC1C(=O)[O-].[Na+]
InChIInChI=1S/C11H21NO3.Na/c1-11(2,7-13)12-9-6-4-3-5-8(9)10(14)15;/h8-9,12-13H,3-7H2,1-2H3,(H,14,15);/q;+1/p-1
InChIKeyTWDGJLQFZGJNLG-UHFFFAOYSA-M
MW237.27 g/mol
LogP-3.34
Rot. Bonds4

About sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]cyclohexane-1-carboxylate

sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]cyclohexane-1-carboxylate (PubChem CID 173371131) has the molecular formula C11H20NNaO3 and a molecular weight of 237.27 g/mol. Its IUPAC name is sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]cyclohexane-1-carboxylate
PubChem CID173371131
Molecular FormulaC11H20NNaO3
Molecular Weight237.27 g/mol
Exact Mass237.13
IUPAC Namesodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]cyclohexane-1-carboxylate
SMILESCC(C)(CO)NC1CCCCC1C(=O)[O-].[Na+]
InChIInChI=1S/C11H21NO3.Na/c1-11(2,7-13)12-9-6-4-3-5-8(9)10(14)15;/h8-9,12-13H,3-7H2,1-2H3,(H,14,15);/q;+1/p-1
InChIKeyTWDGJLQFZGJNLG-UHFFFAOYSA-M
XLogP-3.34
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 5-3.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]cyclohexane-1-carboxylate?
The IUPAC name of sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]cyclohexane-1-carboxylate (CID 173371131) is sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]cyclohexane-1-carboxylate is CC(C)(CO)NC1CCCCC1C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]cyclohexane-1-carboxylate?
The InChIKey is TWDGJLQFZGJNLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21NO3.Na/c1-11(2,7-13)12-9-6-4-3-5-8(9)10(14)15;/h8-9,12-13H,3-7H2,1-2H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]cyclohexane-1-carboxylate?
sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]cyclohexane-1-carboxylate has a molecular weight of 237.27 g/mol, XLogP of -3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(1-hydroxy-2-methylpropan-2-yl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 173371131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).