tert-butyl 4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate

C23H34BrN3O3 — CID 11059893

IUPACtert-butyl 4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(N2CCC(/C(=N/O)c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C23H34BrN3O3/c1-22(2,3)30-21(28)26-15-11-23(4,12-16-26)27-13-9-18(10-14-27)20(25-29)17-5-7-19(24)8-6-17/h5-8,18,29H,9-16H2,1-4H3/b25-20+
InChIKeyROIQQLLMMYXHRQ-LKUDQCMESA-N
MW480.45 g/mol
LogP5.13
Rot. Bonds3

About tert-butyl 4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 11059893) has the molecular formula C23H34BrN3O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is tert-butyl 4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
PubChem CID11059893
Molecular FormulaC23H34BrN3O3
Molecular Weight480.45 g/mol
Exact Mass479.18
IUPAC Nametert-butyl 4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(N2CCC(/C(=N/O)c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C23H34BrN3O3/c1-22(2,3)30-21(28)26-15-11-23(4,12-16-26)27-13-9-18(10-14-27)20(25-29)17-5-7-19(24)8-6-17/h5-8,18,29H,9-16H2,1-4H3/b25-20+
InChIKeyROIQQLLMMYXHRQ-LKUDQCMESA-N
XLogP5.13
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate (CID 11059893) is tert-butyl 4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(N2CCC(/C(=N/O)c3ccc(Br)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The InChIKey is ROIQQLLMMYXHRQ-LKUDQCMESA-N. The full InChI is InChI=1S/C23H34BrN3O3/c1-22(2,3)30-21(28)26-15-11-23(4,12-16-26)27-13-9-18(10-14-27)20(25-29)17-5-7-19(24)8-6-17/h5-8,18,29H,9-16H2,1-4H3/b25-20+.
What are the key properties of tert-butyl 4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 480.45 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 11059893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).