tert-butyl 4-[2-[[(E)-N-hydroxy-C-phenylcarbonimidoyl]amino]-2-oxoethyl]piperidine-1-carboxylate

C19H27N3O4 — CID 136600594

IUPACtert-butyl 4-[2-[[(E)-N-hydroxy-C-phenylcarbonimidoyl]amino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N/C(=N/O)c2ccccc2)CC1
InChIInChI=1S/C19H27N3O4/c1-19(2,3)26-18(24)22-11-9-14(10-12-22)13-16(23)20-17(21-25)15-7-5-4-6-8-15/h4-8,14,25H,9-13H2,1-3H3,(H,20,21,23)
InChIKeyHUQXVDFMHXGAKB-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl 4-[2-[[(E)-N-hydroxy-C-phenylcarbonimidoyl]amino]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[(E)-N-hydroxy-C-phenylcarbonimidoyl]amino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 136600594) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(E)-N-hydroxy-C-phenylcarbonimidoyl]amino]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[(E)-N-hydroxy-C-phenylcarbonimidoyl]amino]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID136600594
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nametert-butyl 4-[2-[[(E)-N-hydroxy-C-phenylcarbonimidoyl]amino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N/C(=N/O)c2ccccc2)CC1
InChIInChI=1S/C19H27N3O4/c1-19(2,3)26-18(24)22-11-9-14(10-12-22)13-16(23)20-17(21-25)15-7-5-4-6-8-15/h4-8,14,25H,9-13H2,1-3H3,(H,20,21,23)
InChIKeyHUQXVDFMHXGAKB-UHFFFAOYSA-N
XLogP2.98
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate
CID 83488593
tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate
CID 155269118
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl 4-[2-(N-ethylanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 52775607
tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 68676536
tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate
CID 155929643
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(E)-N-hydroxy-C-phenylcarbonimidoyl]amino]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[(E)-N-hydroxy-C-phenylcarbonimidoyl]amino]-2-oxoethyl]piperidine-1-carboxylate (CID 136600594) is tert-butyl 4-[2-[[(E)-N-hydroxy-C-phenylcarbonimidoyl]amino]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[(E)-N-hydroxy-C-phenylcarbonimidoyl]amino]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[(E)-N-hydroxy-C-phenylcarbonimidoyl]amino]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)N/C(=N/O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[(E)-N-hydroxy-C-phenylcarbonimidoyl]amino]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is HUQXVDFMHXGAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-19(2,3)26-18(24)22-11-9-14(10-12-22)13-16(23)20-17(21-25)15-7-5-4-6-8-15/h4-8,14,25H,9-13H2,1-3H3,(H,20,21,23).
What are the key properties of tert-butyl 4-[2-[[(E)-N-hydroxy-C-phenylcarbonimidoyl]amino]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[(E)-N-hydroxy-C-phenylcarbonimidoyl]amino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[(E)-N-hydroxy-C-phenylcarbonimidoyl]amino]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 136600594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).