3-[(3-chloro-2-fluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid

C17H21ClFNO5 — CID 69470189

IUPAC3-[(3-chloro-2-fluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)COC(c1cccc(Cl)c1F)C1CCCN(C(=O)O)C1
InChIInChI=1S/C17H21ClFNO5/c1-2-24-14(21)10-25-16(12-6-3-7-13(18)15(12)19)11-5-4-8-20(9-11)17(22)23/h3,6-7,11,16H,2,4-5,8-10H2,1H3,(H,22,23)
InChIKeyOBDAVNWBXIPQSN-UHFFFAOYSA-N
MW373.81 g/mol
LogP3.49
Rot. Bonds6

About 3-[(3-chloro-2-fluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid

3-[(3-chloro-2-fluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid (PubChem CID 69470189) has the molecular formula C17H21ClFNO5 and a molecular weight of 373.81 g/mol. Its IUPAC name is 3-[(3-chloro-2-fluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloro-2-fluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid
PubChem CID69470189
Molecular FormulaC17H21ClFNO5
Molecular Weight373.81 g/mol
Exact Mass373.11
IUPAC Name3-[(3-chloro-2-fluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)COC(c1cccc(Cl)c1F)C1CCCN(C(=O)O)C1
InChIInChI=1S/C17H21ClFNO5/c1-2-24-14(21)10-25-16(12-6-3-7-13(18)15(12)19)11-5-4-8-20(9-11)17(22)23/h3,6-7,11,16H,2,4-5,8-10H2,1H3,(H,22,23)
InChIKeyOBDAVNWBXIPQSN-UHFFFAOYSA-N
XLogP3.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.81
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-fluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[(3-chloro-2-fluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid (CID 69470189) is 3-[(3-chloro-2-fluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(3-chloro-2-fluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(3-chloro-2-fluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid is CCOC(=O)COC(c1cccc(Cl)c1F)C1CCCN(C(=O)O)C1.
What is the InChIKey of 3-[(3-chloro-2-fluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid?
The InChIKey is OBDAVNWBXIPQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO5/c1-2-24-14(21)10-25-16(12-6-3-7-13(18)15(12)19)11-5-4-8-20(9-11)17(22)23/h3,6-7,11,16H,2,4-5,8-10H2,1H3,(H,22,23).
What are the key properties of 3-[(3-chloro-2-fluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid?
3-[(3-chloro-2-fluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid has a molecular weight of 373.81 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-fluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69470189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).