(2R)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]-2-(3-fluoro-4-methoxyphenyl)acetic acid

C16H20FN3O3 — CID 97186818

IUPAC(2R)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]-2-(3-fluoro-4-methoxyphenyl)acetic acid
SMILESCCn1ccnc1CN(C)[C@@H](C(=O)O)c1ccc(OC)c(F)c1
InChIInChI=1S/C16H20FN3O3/c1-4-20-8-7-18-14(20)10-19(2)15(16(21)22)11-5-6-13(23-3)12(17)9-11/h5-9,15H,4,10H2,1-3H3,(H,21,22)/t15-/m1/s1
InChIKeySFGPBXPGZXAYTG-OAHLLOKOSA-N
MW321.35 g/mol
LogP2.31
Rot. Bonds7

About (2R)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]-2-(3-fluoro-4-methoxyphenyl)acetic acid

(2R)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]-2-(3-fluoro-4-methoxyphenyl)acetic acid (PubChem CID 97186818) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is (2R)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]-2-(3-fluoro-4-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]-2-(3-fluoro-4-methoxyphenyl)acetic acid
PubChem CID97186818
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name(2R)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]-2-(3-fluoro-4-methoxyphenyl)acetic acid
SMILESCCn1ccnc1CN(C)[C@@H](C(=O)O)c1ccc(OC)c(F)c1
InChIInChI=1S/C16H20FN3O3/c1-4-20-8-7-18-14(20)10-19(2)15(16(21)22)11-5-6-13(23-3)12(17)9-11/h5-9,15H,4,10H2,1-3H3,(H,21,22)/t15-/m1/s1
InChIKeySFGPBXPGZXAYTG-OAHLLOKOSA-N
XLogP2.31
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]-2-(3-fluoro-4-methoxyphenyl)acetic acid?
The IUPAC name of (2R)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]-2-(3-fluoro-4-methoxyphenyl)acetic acid (CID 97186818) is (2R)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]-2-(3-fluoro-4-methoxyphenyl)acetic acid.
What is the SMILES notation for (2R)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]-2-(3-fluoro-4-methoxyphenyl)acetic acid?
The canonical SMILES for (2R)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]-2-(3-fluoro-4-methoxyphenyl)acetic acid is CCn1ccnc1CN(C)[C@@H](C(=O)O)c1ccc(OC)c(F)c1.
What is the InChIKey of (2R)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]-2-(3-fluoro-4-methoxyphenyl)acetic acid?
The InChIKey is SFGPBXPGZXAYTG-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-4-20-8-7-18-14(20)10-19(2)15(16(21)22)11-5-6-13(23-3)12(17)9-11/h5-9,15H,4,10H2,1-3H3,(H,21,22)/t15-/m1/s1.
What are the key properties of (2R)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]-2-(3-fluoro-4-methoxyphenyl)acetic acid?
(2R)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]-2-(3-fluoro-4-methoxyphenyl)acetic acid has a molecular weight of 321.35 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]-2-(3-fluoro-4-methoxyphenyl)acetic acid is sourced from PubChem (CID 97186818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).