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

C12H22NNaO3 — CID 173392389

IUPACsodium 2-[(1-hydroxy-2-methylbutan-2-yl)amino]cyclohexane-1-carboxylate
SMILESCCC(C)(CO)NC1CCCCC1C(=O)[O-].[Na+]
InChIInChI=1S/C12H23NO3.Na/c1-3-12(2,8-14)13-10-7-5-4-6-9(10)11(15)16;/h9-10,13-14H,3-8H2,1-2H3,(H,15,16);/q;+1/p-1
InChIKeyBLBAGMKUPGKUQK-UHFFFAOYSA-M
MW251.30 g/mol
LogP-2.95
Rot. Bonds5

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

sodium 2-[(1-hydroxy-2-methylbutan-2-yl)amino]cyclohexane-1-carboxylate (PubChem CID 173392389) has the molecular formula C12H22NNaO3 and a molecular weight of 251.30 g/mol. Its IUPAC name is sodium 2-[(1-hydroxy-2-methylbutan-2-yl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium 2-[(1-hydroxy-2-methylbutan-2-yl)amino]cyclohexane-1-carboxylate
PubChem CID173392389
Molecular FormulaC12H22NNaO3
Molecular Weight251.30 g/mol
Exact Mass251.15
IUPAC Namesodium 2-[(1-hydroxy-2-methylbutan-2-yl)amino]cyclohexane-1-carboxylate
SMILESCCC(C)(CO)NC1CCCCC1C(=O)[O-].[Na+]
InChIInChI=1S/C12H23NO3.Na/c1-3-12(2,8-14)13-10-7-5-4-6-9(10)11(15)16;/h9-10,13-14H,3-8H2,1-2H3,(H,15,16);/q;+1/p-1
InChIKeyBLBAGMKUPGKUQK-UHFFFAOYSA-M
XLogP-2.95
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-2.95
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-methylbutan-2-yl)amino]cyclohexane-1-carboxylate?
The IUPAC name of sodium 2-[(1-hydroxy-2-methylbutan-2-yl)amino]cyclohexane-1-carboxylate (CID 173392389) is sodium 2-[(1-hydroxy-2-methylbutan-2-yl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for sodium 2-[(1-hydroxy-2-methylbutan-2-yl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for sodium 2-[(1-hydroxy-2-methylbutan-2-yl)amino]cyclohexane-1-carboxylate is CCC(C)(CO)NC1CCCCC1C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[(1-hydroxy-2-methylbutan-2-yl)amino]cyclohexane-1-carboxylate?
The InChIKey is BLBAGMKUPGKUQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23NO3.Na/c1-3-12(2,8-14)13-10-7-5-4-6-9(10)11(15)16;/h9-10,13-14H,3-8H2,1-2H3,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 2-[(1-hydroxy-2-methylbutan-2-yl)amino]cyclohexane-1-carboxylate?
sodium 2-[(1-hydroxy-2-methylbutan-2-yl)amino]cyclohexane-1-carboxylate has a molecular weight of 251.30 g/mol, XLogP of -2.95, 5 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-methylbutan-2-yl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 173392389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).