(2R)-2-(3-chlorophenyl)-2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid

C13H15ClN4O2 — CID 164638451

IUPAC(2R)-2-(3-chlorophenyl)-2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid
SMILESCN(Cc1cn(C)nn1)[C@@H](C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H15ClN4O2/c1-17(7-11-8-18(2)16-15-11)12(13(19)20)9-4-3-5-10(14)6-9/h3-6,8,12H,7H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeySDGVHXVYVIYXLX-GFCCVEGCSA-N
MW294.74 g/mol
LogP1.73
Rot. Bonds5

About (2R)-2-(3-chlorophenyl)-2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid

(2R)-2-(3-chlorophenyl)-2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid (PubChem CID 164638451) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is (2R)-2-(3-chlorophenyl)-2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-(3-chlorophenyl)-2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid
PubChem CID164638451
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name(2R)-2-(3-chlorophenyl)-2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid
SMILESCN(Cc1cn(C)nn1)[C@@H](C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H15ClN4O2/c1-17(7-11-8-18(2)16-15-11)12(13(19)20)9-4-3-5-10(14)6-9/h3-6,8,12H,7H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeySDGVHXVYVIYXLX-GFCCVEGCSA-N
XLogP1.73
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chlorophenyl)-2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid?
The IUPAC name of (2R)-2-(3-chlorophenyl)-2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid (CID 164638451) is (2R)-2-(3-chlorophenyl)-2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid.
What is the SMILES notation for (2R)-2-(3-chlorophenyl)-2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid?
The canonical SMILES for (2R)-2-(3-chlorophenyl)-2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid is CN(Cc1cn(C)nn1)[C@@H](C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of (2R)-2-(3-chlorophenyl)-2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid?
The InChIKey is SDGVHXVYVIYXLX-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-17(7-11-8-18(2)16-15-11)12(13(19)20)9-4-3-5-10(14)6-9/h3-6,8,12H,7H2,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of (2R)-2-(3-chlorophenyl)-2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid?
(2R)-2-(3-chlorophenyl)-2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid has a molecular weight of 294.74 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chlorophenyl)-2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid is sourced from PubChem (CID 164638451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).