ethyl (3S)-1-[3-(N-formyl-4-methylanilino)-5-[4-(hydroxycarbamoyl)phenyl]benzoyl]piperidine-3-carboxylate

C30H31N3O6 — CID 87916106

IUPACethyl (3S)-1-[3-(N-formyl-4-methylanilino)-5-[4-(hydroxycarbamoyl)phenyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cc(-c3ccc(C(=O)NO)cc3)cc(N(C=O)c3ccc(C)cc3)c2)C1
InChIInChI=1S/C30H31N3O6/c1-3-39-30(37)23-5-4-14-32(18-23)29(36)25-15-24(21-8-10-22(11-9-21)28(35)31-38)16-27(17-25)33(19-34)26-12-6-20(2)7-13-26/h6-13,15-17,19,23,38H,3-5,14,18H2,1-2H3,(H,31,35)/t23-/m0/s1
InChIKeyUCYANEIPCKQPOF-QHCPKHFHSA-N
MW529.59 g/mol
LogP4.49
Rot. Bonds8

About ethyl (3S)-1-[3-(N-formyl-4-methylanilino)-5-[4-(hydroxycarbamoyl)phenyl]benzoyl]piperidine-3-carboxylate

ethyl (3S)-1-[3-(N-formyl-4-methylanilino)-5-[4-(hydroxycarbamoyl)phenyl]benzoyl]piperidine-3-carboxylate (PubChem CID 87916106) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is ethyl (3S)-1-[3-(N-formyl-4-methylanilino)-5-[4-(hydroxycarbamoyl)phenyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[3-(N-formyl-4-methylanilino)-5-[4-(hydroxycarbamoyl)phenyl]benzoyl]piperidine-3-carboxylate
PubChem CID87916106
Molecular FormulaC30H31N3O6
Molecular Weight529.59 g/mol
Exact Mass529.22
IUPAC Nameethyl (3S)-1-[3-(N-formyl-4-methylanilino)-5-[4-(hydroxycarbamoyl)phenyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cc(-c3ccc(C(=O)NO)cc3)cc(N(C=O)c3ccc(C)cc3)c2)C1
InChIInChI=1S/C30H31N3O6/c1-3-39-30(37)23-5-4-14-32(18-23)29(36)25-15-24(21-8-10-22(11-9-21)28(35)31-38)16-27(17-25)33(19-34)26-12-6-20(2)7-13-26/h6-13,15-17,19,23,38H,3-5,14,18H2,1-2H3,(H,31,35)/t23-/m0/s1
InChIKeyUCYANEIPCKQPOF-QHCPKHFHSA-N
XLogP4.49
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3S)-1-[3-(N-formyl-4-methylanilino)-5-[4-(hydroxycarbamoyl)phenyl]benzoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

methyl 1-[3-[4-(hydroxycarbamoyl)phenyl]-5-[(4-methylbenzoyl)amino]benzoyl]piperidine-3-carboxylate
CID 87916116
1-[3-[4-(hydroxycarbamoyl)phenyl]-5-[(4-methylbenzoyl)amino]benzoyl]piperidine-3-carboxamide
CID 87915983
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338523
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxylate
CID 25163445
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl 1-[3-(cyclopropanecarbonylamino)benzoyl]piperidine-3-carboxylate
CID 47005233

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-(N-formyl-4-methylanilino)-5-[4-(hydroxycarbamoyl)phenyl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[3-(N-formyl-4-methylanilino)-5-[4-(hydroxycarbamoyl)phenyl]benzoyl]piperidine-3-carboxylate (CID 87916106) is ethyl (3S)-1-[3-(N-formyl-4-methylanilino)-5-[4-(hydroxycarbamoyl)phenyl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[3-(N-formyl-4-methylanilino)-5-[4-(hydroxycarbamoyl)phenyl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[3-(N-formyl-4-methylanilino)-5-[4-(hydroxycarbamoyl)phenyl]benzoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2cc(-c3ccc(C(=O)NO)cc3)cc(N(C=O)c3ccc(C)cc3)c2)C1.
What is the InChIKey of ethyl (3S)-1-[3-(N-formyl-4-methylanilino)-5-[4-(hydroxycarbamoyl)phenyl]benzoyl]piperidine-3-carboxylate?
The InChIKey is UCYANEIPCKQPOF-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-3-39-30(37)23-5-4-14-32(18-23)29(36)25-15-24(21-8-10-22(11-9-21)28(35)31-38)16-27(17-25)33(19-34)26-12-6-20(2)7-13-26/h6-13,15-17,19,23,38H,3-5,14,18H2,1-2H3,(H,31,35)/t23-/m0/s1.
What are the key properties of ethyl (3S)-1-[3-(N-formyl-4-methylanilino)-5-[4-(hydroxycarbamoyl)phenyl]benzoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[3-(N-formyl-4-methylanilino)-5-[4-(hydroxycarbamoyl)phenyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 529.59 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[3-(N-formyl-4-methylanilino)-5-[4-(hydroxycarbamoyl)phenyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 87916106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).