3-[(2,3-difluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid

C17H21F2NO5 — CID 69264057

IUPAC3-[(2,3-difluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)COC(c1cccc(F)c1F)C1CCCN(C(=O)O)C1
InChIInChI=1S/C17H21F2NO5/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)
InChIKeyFEONKNLVSJVSKR-UHFFFAOYSA-N
MW357.35 g/mol
LogP2.98
Rot. Bonds6

About 3-[(2,3-difluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid

3-[(2,3-difluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid (PubChem CID 69264057) has the molecular formula C17H21F2NO5 and a molecular weight of 357.35 g/mol. Its IUPAC name is 3-[(2,3-difluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,3-difluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid
PubChem CID69264057
Molecular FormulaC17H21F2NO5
Molecular Weight357.35 g/mol
Exact Mass357.14
IUPAC Name3-[(2,3-difluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)COC(c1cccc(F)c1F)C1CCCN(C(=O)O)C1
InChIInChI=1S/C17H21F2NO5/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)
InChIKeyFEONKNLVSJVSKR-UHFFFAOYSA-N
XLogP2.98
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(R)-2-aminoethoxy-(2,3-difluorophenyl)methyl]piperidine-1-carboxylate
CID 68715328
tert-butyl (3R)-3-[(2,3-difluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 59201577
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate
CID 59382850
tert-butyl (3R)-3-[(R)-(2,3-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 141177835
2-[(R)-[(3R)-1-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]-N-propylacetamide
CID 68710844
tert-butyl 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 67191107
methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]ethyl]carbamate
CID 16717890
3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylic acid
CID 69266324
methyl N-[2-[(R)-(2,3-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201554
3-[(1R)-1-(3-chlorophenyl)-1-(2-ethoxy-2-oxoethoxy)ethyl]piperidine-1-carboxylic acid
CID 69266957
3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxylic acid
CID 66862259
tert-butyl 3-[(2,3-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092921

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[(2,3-difluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid (CID 69264057) is 3-[(2,3-difluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(2,3-difluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(2,3-difluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid is CCOC(=O)COC(c1cccc(F)c1F)C1CCCN(C(=O)O)C1.
What is the InChIKey of 3-[(2,3-difluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid?
The InChIKey is FEONKNLVSJVSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO5/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-[(2,3-difluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid?
3-[(2,3-difluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid has a molecular weight of 357.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69264057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).