2-[cyclobutyl-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid

C14H18FNO3 — CID 138037839

IUPAC2-[cyclobutyl-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1cc(CO)ccc1F)C1CCC1
InChIInChI=1S/C14H18FNO3/c15-13-5-4-10(9-17)6-11(13)7-16(8-14(18)19)12-2-1-3-12/h4-6,12,17H,1-3,7-9H2,(H,18,19)
InChIKeyWAAZIPLHTIMDQD-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.76
Rot. Bonds6

About 2-[cyclobutyl-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid

2-[cyclobutyl-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid (PubChem CID 138037839) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-[cyclobutyl-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclobutyl-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid
PubChem CID138037839
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name2-[cyclobutyl-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1cc(CO)ccc1F)C1CCC1
InChIInChI=1S/C14H18FNO3/c15-13-5-4-10(9-17)6-11(13)7-16(8-14(18)19)12-2-1-3-12/h4-6,12,17H,1-3,7-9H2,(H,18,19)
InChIKeyWAAZIPLHTIMDQD-UHFFFAOYSA-N
XLogP1.76
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid
CID 114850884
2-[(4-chloro-3-fluorophenyl)methyl-cyclopentylamino]acetic acid
CID 65058356
2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 55045230
2-[(4-cyano-2-fluorophenyl)methyl-cyclopentylamino]acetic acid
CID 60833177
2-[(2-bromo-5-chlorophenyl)methyl-cyclopropylamino]acetic acid
CID 66156694
2-[cyclopentyl-[(4-cyclopropylphenyl)methyl]amino]acetic acid
CID 79976968
2-[cyclohexyl-[(4-methylphenyl)methyl]amino]acetic acid
CID 39361490
2-[cyclopentyl-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39401965
2-[[3-(aminomethyl)-4-fluorophenyl]methyl-cyclopentylamino]ethanol
CID 107878292
2-[cyclopentyl-[(2,3-dimethylphenyl)methyl]amino]acetic acid
CID 65058304
2-[(3,4-difluorophenyl)methyl-[1-(ethylcarbamoyl)piperidin-4-yl]amino]acetic acid
CID 128998424
2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetic acid;hydrochloride
CID 170903356

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutyl-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[cyclobutyl-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid (CID 138037839) is 2-[cyclobutyl-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclobutyl-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[cyclobutyl-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid is O=C(O)CN(Cc1cc(CO)ccc1F)C1CCC1.
What is the InChIKey of 2-[cyclobutyl-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is WAAZIPLHTIMDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c15-13-5-4-10(9-17)6-11(13)7-16(8-14(18)19)12-2-1-3-12/h4-6,12,17H,1-3,7-9H2,(H,18,19).
What are the key properties of 2-[cyclobutyl-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid?
2-[cyclobutyl-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 267.30 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutyl-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 138037839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).