(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid

C17H22N4O3 — CID 89369782

IUPAC(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid
SMILES[H]/N=C/C=N\Nc1ccc(C)cc1C(=O)N1CC(C(=O)O)CC[C@H]1C
InChIInChI=1S/C17H22N4O3/c1-11-3-6-15(20-19-8-7-18)14(9-11)16(22)21-10-13(17(23)24)5-4-12(21)2/h3,6-9,12-13,18,20H,4-5,10H2,1-2H3,(H,23,24)/b18-7+,19-8-/t12-,13?/m1/s1
InChIKeyXFXBYUIQDSRYDP-YDWYCZOTSA-N
MW330.39 g/mol
LogP2.37
Rot. Bonds5

About (6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid

(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 89369782) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID89369782
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid
SMILES[H]/N=C/C=N\Nc1ccc(C)cc1C(=O)N1CC(C(=O)O)CC[C@H]1C
InChIInChI=1S/C17H22N4O3/c1-11-3-6-15(20-19-8-7-18)14(9-11)16(22)21-10-13(17(23)24)5-4-12(21)2/h3,6-9,12-13,18,20H,4-5,10H2,1-2H3,(H,23,24)/b18-7+,19-8-/t12-,13?/m1/s1
InChIKeyXFXBYUIQDSRYDP-YDWYCZOTSA-N
XLogP2.37
TPSA105.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of (6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid (CID 89369782) is (6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid is [H]/N=C/C=N\Nc1ccc(C)cc1C(=O)N1CC(C(=O)O)CC[C@H]1C.
What is the InChIKey of (6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is XFXBYUIQDSRYDP-YDWYCZOTSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11-3-6-15(20-19-8-7-18)14(9-11)16(22)21-10-13(17(23)24)5-4-12(21)2/h3,6-9,12-13,18,20H,4-5,10H2,1-2H3,(H,23,24)/b18-7+,19-8-/t12-,13?/m1/s1.
What are the key properties of (6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid?
(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 330.39 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 89369782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).