1-(2-ethyl-2-methyloxan-4-yl)-4-propylpiperidine-4-carboxylic acid

C17H31NO3 — CID 65064913

IUPAC1-(2-ethyl-2-methyloxan-4-yl)-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C2CCOC(C)(CC)C2)CC1
InChIInChI=1S/C17H31NO3/c1-4-7-17(15(19)20)8-10-18(11-9-17)14-6-12-21-16(3,5-2)13-14/h14H,4-13H2,1-3H3,(H,19,20)
InChIKeyHCXWVFMMVVEHIC-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.30
Rot. Bonds5

About 1-(2-ethyl-2-methyloxan-4-yl)-4-propylpiperidine-4-carboxylic acid

1-(2-ethyl-2-methyloxan-4-yl)-4-propylpiperidine-4-carboxylic acid (PubChem CID 65064913) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-(2-ethyl-2-methyloxan-4-yl)-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethyl-2-methyloxan-4-yl)-4-propylpiperidine-4-carboxylic acid
PubChem CID65064913
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name1-(2-ethyl-2-methyloxan-4-yl)-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C2CCOC(C)(CC)C2)CC1
InChIInChI=1S/C17H31NO3/c1-4-7-17(15(19)20)8-10-18(11-9-17)14-6-12-21-16(3,5-2)13-14/h14H,4-13H2,1-3H3,(H,19,20)
InChIKeyHCXWVFMMVVEHIC-UHFFFAOYSA-N
XLogP3.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethyl-2-methyloxan-4-yl)-N,4-dimethylpiperidin-4-amine
CID 113282868
1-(4-ethylcyclohexyl)-4-propylpiperidine-4-carboxylic acid
CID 64747380
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-propylpiperidine-4-carboxylic acid
CID 65065214
1-(oxepan-4-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 65080564
2-[1-(2-ethyl-2-methyloxan-4-yl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102659906
1-acetyl-4-propylpiperidine-4-carboxylic acid
CID 63125183
1-cyclopentyl-4-ethylpiperidine-4-carboxylic acid
CID 63126612
1-(3-propan-2-ylcyclohexyl)-4-propylpiperidine-4-carboxylic acid
CID 107450485
1-(oxan-3-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 65069095
1-(3-methylcyclopentyl)-3-propylpyrrolidine-3-carboxylic acid
CID 65068943
1-(2-ethylcyclopentyl)-4-propylpiperidine-4-carboxylic acid
CID 113483668
4-propylpiperidine-1,4-dicarboxylic acid
CID 91190681

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-methyloxan-4-yl)-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-ethyl-2-methyloxan-4-yl)-4-propylpiperidine-4-carboxylic acid (CID 65064913) is 1-(2-ethyl-2-methyloxan-4-yl)-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethyl-2-methyloxan-4-yl)-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-ethyl-2-methyloxan-4-yl)-4-propylpiperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN(C2CCOC(C)(CC)C2)CC1.
What is the InChIKey of 1-(2-ethyl-2-methyloxan-4-yl)-4-propylpiperidine-4-carboxylic acid?
The InChIKey is HCXWVFMMVVEHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-4-7-17(15(19)20)8-10-18(11-9-17)14-6-12-21-16(3,5-2)13-14/h14H,4-13H2,1-3H3,(H,19,20).
What are the key properties of 1-(2-ethyl-2-methyloxan-4-yl)-4-propylpiperidine-4-carboxylic acid?
1-(2-ethyl-2-methyloxan-4-yl)-4-propylpiperidine-4-carboxylic acid has a molecular weight of 297.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-methyloxan-4-yl)-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 65064913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).