2-[2-(oxan-4-yloxy)ethyl]-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid

C21H29NO6 — CID 66990374

IUPAC2-[2-(oxan-4-yloxy)ethyl]-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)OCc2ccccc2)C(CCOC2CCOCC2)C1
InChIInChI=1S/C21H29NO6/c23-20(24)17-6-10-22(21(25)28-15-16-4-2-1-3-5-16)18(14-17)7-13-27-19-8-11-26-12-9-19/h1-5,17-19H,6-15H2,(H,23,24)
InChIKeyQWXGYDBEKSZOSI-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.07
Rot. Bonds7

About 2-[2-(oxan-4-yloxy)ethyl]-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid

2-[2-(oxan-4-yloxy)ethyl]-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid (PubChem CID 66990374) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-[2-(oxan-4-yloxy)ethyl]-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(oxan-4-yloxy)ethyl]-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
PubChem CID66990374
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name2-[2-(oxan-4-yloxy)ethyl]-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)OCc2ccccc2)C(CCOC2CCOCC2)C1
InChIInChI=1S/C21H29NO6/c23-20(24)17-6-10-22(21(25)28-15-16-4-2-1-3-5-16)18(14-17)7-13-27-19-8-11-26-12-9-19/h1-5,17-19H,6-15H2,(H,23,24)
InChIKeyQWXGYDBEKSZOSI-UHFFFAOYSA-N
XLogP3.07
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(oxan-4-yloxy)ethyl]-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate
CID 58495785
benzyl (2S)-2-(2-piperidin-1-ium-4-yloxyethyl)piperidine-1-carboxylate chloride
CID 11058072
(2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 165141948
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
benzyl (3R)-3-(aminomethyl)morpholine-4-carboxylate
CID 91666877
benzyl 2-(2-iodoethyl)piperidine-1-carboxylate
CID 138375665
benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate
CID 87302423
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-4-yloxy)ethyl]-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid?
The IUPAC name of 2-[2-(oxan-4-yloxy)ethyl]-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid (CID 66990374) is 2-[2-(oxan-4-yloxy)ethyl]-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(oxan-4-yloxy)ethyl]-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid?
The canonical SMILES for 2-[2-(oxan-4-yloxy)ethyl]-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)OCc2ccccc2)C(CCOC2CCOCC2)C1.
What is the InChIKey of 2-[2-(oxan-4-yloxy)ethyl]-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid?
The InChIKey is QWXGYDBEKSZOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c23-20(24)17-6-10-22(21(25)28-15-16-4-2-1-3-5-16)18(14-17)7-13-27-19-8-11-26-12-9-19/h1-5,17-19H,6-15H2,(H,23,24).
What are the key properties of 2-[2-(oxan-4-yloxy)ethyl]-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid?
2-[2-(oxan-4-yloxy)ethyl]-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid has a molecular weight of 391.46 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-4-yloxy)ethyl]-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66990374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).