4-[4-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanimidoyl]piperidine-1-carbonyl]benzoic acid

C22H30N2O5 — CID 174506941

IUPAC4-[4-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanimidoyl]piperidine-1-carbonyl]benzoic acid
SMILES[H]/N=C(\C[C@@H](C)C(=O)OC(C)(C)C)C1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C22H30N2O5/c1-14(21(28)29-22(2,3)4)13-18(23)15-9-11-24(12-10-15)19(25)16-5-7-17(8-6-16)20(26)27/h5-8,14-15,23H,9-13H2,1-4H3,(H,26,27)/b23-18+/t14-/m1/s1
InChIKeyPZVLDPBUXBKGIJ-CGUCZKFASA-N
MW402.49 g/mol
LogP3.62
Rot. Bonds6

About 4-[4-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanimidoyl]piperidine-1-carbonyl]benzoic acid

4-[4-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanimidoyl]piperidine-1-carbonyl]benzoic acid (PubChem CID 174506941) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 4-[4-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanimidoyl]piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanimidoyl]piperidine-1-carbonyl]benzoic acid
PubChem CID174506941
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name4-[4-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanimidoyl]piperidine-1-carbonyl]benzoic acid
SMILES[H]/N=C(\C[C@@H](C)C(=O)OC(C)(C)C)C1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C22H30N2O5/c1-14(21(28)29-22(2,3)4)13-18(23)15-9-11-24(12-10-15)19(25)16-5-7-17(8-6-16)20(26)27/h5-8,14-15,23H,9-13H2,1-4H3,(H,26,27)/b23-18+/t14-/m1/s1
InChIKeyPZVLDPBUXBKGIJ-CGUCZKFASA-N
XLogP3.62
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-propan-2-yloxybenzoyl)piperidine-4-carboxylic acid
CID 17200636
tert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate
CID 91097906
4-(4-aminopiperidine-1-carbonyl)benzoic acid;hydrochloride
CID 178200611
(2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid
CID 21345433
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
tert-butyl 4-(4-propan-2-yloxybenzoyl)piperidine-1-carboxylate
CID 154538792
(4-butanimidoylpiperidin-1-yl)-[4-(3,5-diamino-1,2,4-triazol-1-yl)phenyl]methanone
CID 174586544
(2-amino-2-oxoethyl) 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]-2-methylpropanoate
CID 67879918
[4-[(2-methylpropan-2-yl)oxymethyl]piperidin-1-yl]-phenylmethanone
CID 142340211
1-O-tert-butyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] piperidine-1,4-dicarboxylate
CID 8923898
tert-butyl N-[(1-benzoyl-4-fluoropiperidin-4-yl)methyl]carbamate
CID 67231354
N-(1-amino-2-cyclopropylpropan-2-yl)-1-benzoylpiperidine-4-carboxamide
CID 119574718

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanimidoyl]piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanimidoyl]piperidine-1-carbonyl]benzoic acid (CID 174506941) is 4-[4-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanimidoyl]piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanimidoyl]piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanimidoyl]piperidine-1-carbonyl]benzoic acid is [H]/N=C(\C[C@@H](C)C(=O)OC(C)(C)C)C1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanimidoyl]piperidine-1-carbonyl]benzoic acid?
The InChIKey is PZVLDPBUXBKGIJ-CGUCZKFASA-N. The full InChI is InChI=1S/C22H30N2O5/c1-14(21(28)29-22(2,3)4)13-18(23)15-9-11-24(12-10-15)19(25)16-5-7-17(8-6-16)20(26)27/h5-8,14-15,23H,9-13H2,1-4H3,(H,26,27)/b23-18+/t14-/m1/s1.
What are the key properties of 4-[4-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanimidoyl]piperidine-1-carbonyl]benzoic acid?
4-[4-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanimidoyl]piperidine-1-carbonyl]benzoic acid has a molecular weight of 402.49 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanimidoyl]piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 174506941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).