1-[hydroxy(2,5,5-trimethylhexan-2-yloxy)methyl]piperidine-4-carboxylic acid

C16H31NO4 — CID 123659569

IUPAC1-[hydroxy(2,5,5-trimethylhexan-2-yloxy)methyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)CCC(C)(C)OC(O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H31NO4/c1-15(2,3)8-9-16(4,5)21-14(20)17-10-6-12(7-11-17)13(18)19/h12,14,20H,6-11H2,1-5H3,(H,18,19)
InChIKeyWWTHDILZAGXGMC-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.68
Rot. Bonds6

About 1-[hydroxy(2,5,5-trimethylhexan-2-yloxy)methyl]piperidine-4-carboxylic acid

1-[hydroxy(2,5,5-trimethylhexan-2-yloxy)methyl]piperidine-4-carboxylic acid (PubChem CID 123659569) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-[hydroxy(2,5,5-trimethylhexan-2-yloxy)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[hydroxy(2,5,5-trimethylhexan-2-yloxy)methyl]piperidine-4-carboxylic acid
PubChem CID123659569
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name1-[hydroxy(2,5,5-trimethylhexan-2-yloxy)methyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)CCC(C)(C)OC(O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H31NO4/c1-15(2,3)8-9-16(4,5)21-14(20)17-10-6-12(7-11-17)13(18)19/h12,14,20H,6-11H2,1-5H3,(H,18,19)
InChIKeyWWTHDILZAGXGMC-UHFFFAOYSA-N
XLogP2.68
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy(2,5,5-trimethylhexan-2-yloxy)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[hydroxy(2,5,5-trimethylhexan-2-yloxy)methyl]piperidine-4-carboxylic acid (CID 123659569) is 1-[hydroxy(2,5,5-trimethylhexan-2-yloxy)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[hydroxy(2,5,5-trimethylhexan-2-yloxy)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[hydroxy(2,5,5-trimethylhexan-2-yloxy)methyl]piperidine-4-carboxylic acid is CC(C)(C)CCC(C)(C)OC(O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[hydroxy(2,5,5-trimethylhexan-2-yloxy)methyl]piperidine-4-carboxylic acid?
The InChIKey is WWTHDILZAGXGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-15(2,3)8-9-16(4,5)21-14(20)17-10-6-12(7-11-17)13(18)19/h12,14,20H,6-11H2,1-5H3,(H,18,19).
What are the key properties of 1-[hydroxy(2,5,5-trimethylhexan-2-yloxy)methyl]piperidine-4-carboxylic acid?
1-[hydroxy(2,5,5-trimethylhexan-2-yloxy)methyl]piperidine-4-carboxylic acid has a molecular weight of 301.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy(2,5,5-trimethylhexan-2-yloxy)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 123659569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).