3-[(3,5-difluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylic acid

C17H22F2N2O5 — CID 69262213

IUPAC3-[(3,5-difluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylic acid
SMILESCOC(=O)NCCOC(c1cc(F)cc(F)c1)C1CCCN(C(=O)O)C1
InChIInChI=1S/C17H22F2N2O5/c1-25-16(22)20-4-6-26-15(12-7-13(18)9-14(19)8-12)11-3-2-5-21(10-11)17(23)24/h7-9,11,15H,2-6,10H2,1H3,(H,20,22)(H,23,24)
InChIKeyLGRLSTGKZBXURS-UHFFFAOYSA-N
MW372.37 g/mol
LogP2.77
Rot. Bonds6

About 3-[(3,5-difluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylic acid

3-[(3,5-difluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylic acid (PubChem CID 69262213) has the molecular formula C17H22F2N2O5 and a molecular weight of 372.37 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylic acid
PubChem CID69262213
Molecular FormulaC17H22F2N2O5
Molecular Weight372.37 g/mol
Exact Mass372.15
IUPAC Name3-[(3,5-difluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylic acid
SMILESCOC(=O)NCCOC(c1cc(F)cc(F)c1)C1CCCN(C(=O)O)C1
InChIInChI=1S/C17H22F2N2O5/c1-25-16(22)20-4-6-26-15(12-7-13(18)9-14(19)8-12)11-3-2-5-21(10-11)17(23)24/h7-9,11,15H,2-6,10H2,1H3,(H,20,22)(H,23,24)
InChIKeyLGRLSTGKZBXURS-UHFFFAOYSA-N
XLogP2.77
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-[(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68714173
methyl N-[2-[(R)-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]-phenylmethoxy]ethyl]carbamate
CID 70315941
3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylic acid
CID 69266324
methyl N-[2-[(R)-(3,5-difluorophenyl)-[1-[[(2R)-2-(methylamino)-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 24812281
3-[2-(methoxycarbonylamino)ethoxy-(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylic acid
CID 69263392
methyl N-[2-[(R)-[(3R)-1-[ethylamino(propan-2-yl)carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
CID 68712849
methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
CID 68713262
methyl N-[2-[(R)-[1-[[(2R)-2-amino-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]-(3-chloro-5-fluorophenyl)methoxy]ethyl]carbamate
CID 24812373
methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cycloheptyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
CID 59201497
2-[(R)-(3,5-difluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
CID 68710673
methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
CID 66862574
methyl N-[2-[(R)-[(3R)-1-[[(2S)-4,4-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
CID 59201727

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[(3,5-difluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylic acid (CID 69262213) is 3-[(3,5-difluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(3,5-difluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(3,5-difluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylic acid is COC(=O)NCCOC(c1cc(F)cc(F)c1)C1CCCN(C(=O)O)C1.
What is the InChIKey of 3-[(3,5-difluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylic acid?
The InChIKey is LGRLSTGKZBXURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O5/c1-25-16(22)20-4-6-26-15(12-7-13(18)9-14(19)8-12)11-3-2-5-21(10-11)17(23)24/h7-9,11,15H,2-6,10H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 3-[(3,5-difluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylic acid?
3-[(3,5-difluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylic acid has a molecular weight of 372.37 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69262213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).