4-[2-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]ethyl]benzoic acid

C20H24N4O4 — CID 125151949

IUPAC4-[2-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]ethyl]benzoic acid
SMILESCN1C(=O)CC[C@@H](C(=O)NCCc2ccc(C(=O)O)cc2)[C@H]1c1cnn(C)c1
InChIInChI=1S/C20H24N4O4/c1-23-12-15(11-22-23)18-16(7-8-17(25)24(18)2)19(26)21-10-9-13-3-5-14(6-4-13)20(27)28/h3-6,11-12,16,18H,7-10H2,1-2H3,(H,21,26)(H,27,28)/t16-,18-/m1/s1
InChIKeyMFDKWGNNJXEHMS-SJLPKXTDSA-N
MW384.44 g/mol
LogP1.39
Rot. Bonds6

About 4-[2-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]ethyl]benzoic acid

4-[2-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 125151949) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-[2-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID125151949
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name4-[2-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]ethyl]benzoic acid
SMILESCN1C(=O)CC[C@@H](C(=O)NCCc2ccc(C(=O)O)cc2)[C@H]1c1cnn(C)c1
InChIInChI=1S/C20H24N4O4/c1-23-12-15(11-22-23)18-16(7-8-17(25)24(18)2)19(26)21-10-9-13-3-5-14(6-4-13)20(27)28/h3-6,11-12,16,18H,7-10H2,1-2H3,(H,21,26)(H,27,28)/t16-,18-/m1/s1
InChIKeyMFDKWGNNJXEHMS-SJLPKXTDSA-N
XLogP1.39
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]ethyl]benzoic acid (CID 125151949) is 4-[2-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]ethyl]benzoic acid is CN1C(=O)CC[C@@H](C(=O)NCCc2ccc(C(=O)O)cc2)[C@H]1c1cnn(C)c1.
What is the InChIKey of 4-[2-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is MFDKWGNNJXEHMS-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-23-12-15(11-22-23)18-16(7-8-17(25)24(18)2)19(26)21-10-9-13-3-5-14(6-4-13)20(27)28/h3-6,11-12,16,18H,7-10H2,1-2H3,(H,21,26)(H,27,28)/t16-,18-/m1/s1.
What are the key properties of 4-[2-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]ethyl]benzoic acid?
4-[2-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 384.44 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 125151949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).