(3S)-3-(methoxymethyl)-1-(2-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid

C17H20N4O4 — CID 129468547

IUPAC(3S)-3-(methoxymethyl)-1-(2-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid
SMILESCOC[C@]1(C(=O)O)CCCN(C(=O)c2cnn(-c3ccccc3)n2)C1
InChIInChI=1S/C17H20N4O4/c1-25-12-17(16(23)24)8-5-9-20(11-17)15(22)14-10-18-21(19-14)13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11-12H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyOWTBGHMZLJMREL-KRWDZBQOSA-N
MW344.37 g/mol
LogP1.22
Rot. Bonds5

About (3S)-3-(methoxymethyl)-1-(2-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid

(3S)-3-(methoxymethyl)-1-(2-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid (PubChem CID 129468547) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3S)-3-(methoxymethyl)-1-(2-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(methoxymethyl)-1-(2-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid
PubChem CID129468547
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name(3S)-3-(methoxymethyl)-1-(2-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid
SMILESCOC[C@]1(C(=O)O)CCCN(C(=O)c2cnn(-c3ccccc3)n2)C1
InChIInChI=1S/C17H20N4O4/c1-25-12-17(16(23)24)8-5-9-20(11-17)15(22)14-10-18-21(19-14)13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11-12H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyOWTBGHMZLJMREL-KRWDZBQOSA-N
XLogP1.22
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methoxymethyl)-1-(2-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-(methoxymethyl)-1-(2-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid (CID 129468547) is (3S)-3-(methoxymethyl)-1-(2-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-(methoxymethyl)-1-(2-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-(methoxymethyl)-1-(2-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid is COC[C@]1(C(=O)O)CCCN(C(=O)c2cnn(-c3ccccc3)n2)C1.
What is the InChIKey of (3S)-3-(methoxymethyl)-1-(2-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is OWTBGHMZLJMREL-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-25-12-17(16(23)24)8-5-9-20(11-17)15(22)14-10-18-21(19-14)13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11-12H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of (3S)-3-(methoxymethyl)-1-(2-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid?
(3S)-3-(methoxymethyl)-1-(2-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methoxymethyl)-1-(2-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 129468547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).