2-[(3,4-difluorophenyl)methyl-[1-(ethylcarbamoyl)piperidin-4-yl]amino]acetic acid

C17H23F2N3O3 — CID 128998424

IUPAC2-[(3,4-difluorophenyl)methyl-[1-(ethylcarbamoyl)piperidin-4-yl]amino]acetic acid
SMILESCCNC(=O)N1CCC(N(CC(=O)O)Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H23F2N3O3/c1-2-20-17(25)21-7-5-13(6-8-21)22(11-16(23)24)10-12-3-4-14(18)15(19)9-12/h3-4,9,13H,2,5-8,10-11H2,1H3,(H,20,25)(H,23,24)
InChIKeyRENPBDVPRRNISY-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.05
Rot. Bonds6

About 2-[(3,4-difluorophenyl)methyl-[1-(ethylcarbamoyl)piperidin-4-yl]amino]acetic acid

2-[(3,4-difluorophenyl)methyl-[1-(ethylcarbamoyl)piperidin-4-yl]amino]acetic acid (PubChem CID 128998424) has the molecular formula C17H23F2N3O3 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl-[1-(ethylcarbamoyl)piperidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl-[1-(ethylcarbamoyl)piperidin-4-yl]amino]acetic acid
PubChem CID128998424
Molecular FormulaC17H23F2N3O3
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name2-[(3,4-difluorophenyl)methyl-[1-(ethylcarbamoyl)piperidin-4-yl]amino]acetic acid
SMILESCCNC(=O)N1CCC(N(CC(=O)O)Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H23F2N3O3/c1-2-20-17(25)21-7-5-13(6-8-21)22(11-16(23)24)10-12-3-4-14(18)15(19)9-12/h3-4,9,13H,2,5-8,10-11H2,1H3,(H,20,25)(H,23,24)
InChIKeyRENPBDVPRRNISY-UHFFFAOYSA-N
XLogP2.05
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-3-fluorophenyl)methyl-cyclopentylamino]acetic acid
CID 65058356
2-[(4-fluorophenyl)methyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]acetic acid
CID 110161354
2-[cyclopropyl-[(1-methyl-2,3-dihydroindol-5-yl)methyl]amino]acetic acid
CID 65057866
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447
2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetic acid;hydrochloride
CID 170903356
2-[cyclobutyl-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid
CID 138037839
2-[(3,5-difluorophenyl)methyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]acetic acid
CID 110161375
5-[carboxymethyl-[1-(ethylcarbamoyl)piperidin-4-yl]carbamoyl]pyrazine-2-carboxylic acid
CID 120820468
2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 81441596
2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide
CID 82919269
2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122011275
1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 46935341

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl-[1-(ethylcarbamoyl)piperidin-4-yl]amino]acetic acid?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl-[1-(ethylcarbamoyl)piperidin-4-yl]amino]acetic acid (CID 128998424) is 2-[(3,4-difluorophenyl)methyl-[1-(ethylcarbamoyl)piperidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl-[1-(ethylcarbamoyl)piperidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl-[1-(ethylcarbamoyl)piperidin-4-yl]amino]acetic acid is CCNC(=O)N1CCC(N(CC(=O)O)Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl-[1-(ethylcarbamoyl)piperidin-4-yl]amino]acetic acid?
The InChIKey is RENPBDVPRRNISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O3/c1-2-20-17(25)21-7-5-13(6-8-21)22(11-16(23)24)10-12-3-4-14(18)15(19)9-12/h3-4,9,13H,2,5-8,10-11H2,1H3,(H,20,25)(H,23,24).
What are the key properties of 2-[(3,4-difluorophenyl)methyl-[1-(ethylcarbamoyl)piperidin-4-yl]amino]acetic acid?
2-[(3,4-difluorophenyl)methyl-[1-(ethylcarbamoyl)piperidin-4-yl]amino]acetic acid has a molecular weight of 355.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl-[1-(ethylcarbamoyl)piperidin-4-yl]amino]acetic acid is sourced from PubChem (CID 128998424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).