tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]piperidine-1-carboxylate

C28H37N3O5 — CID 86681819

IUPACtert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccnc(C(=O)N(Cc3ccccc3)OC3CCCCO3)c2)CC1
InChIInChI=1S/C28H37N3O5/c1-28(2,3)35-27(33)30-16-13-22(14-17-30)23-12-15-29-24(19-23)26(32)31(20-21-9-5-4-6-10-21)36-25-11-7-8-18-34-25/h4-6,9-10,12,15,19,22,25H,7-8,11,13-14,16-18,20H2,1-3H3
InChIKeyZHXRGALVSBYWLF-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.30
Rot. Bonds6

About tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]piperidine-1-carboxylate (PubChem CID 86681819) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]piperidine-1-carboxylate
PubChem CID86681819
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Nametert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccnc(C(=O)N(Cc3ccccc3)OC3CCCCO3)c2)CC1
InChIInChI=1S/C28H37N3O5/c1-28(2,3)35-27(33)30-16-13-22(14-17-30)23-12-15-29-24(19-23)26(32)31(20-21-9-5-4-6-10-21)36-25-11-7-8-18-34-25/h4-6,9-10,12,15,19,22,25H,7-8,11,13-14,16-18,20H2,1-3H3
InChIKeyZHXRGALVSBYWLF-UHFFFAOYSA-N
XLogP5.30
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]piperidine-1-carboxylate (CID 86681819) is tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccnc(C(=O)N(Cc3ccccc3)OC3CCCCO3)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]piperidine-1-carboxylate?
The InChIKey is ZHXRGALVSBYWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-28(2,3)35-27(33)30-16-13-22(14-17-30)23-12-15-29-24(19-23)26(32)31(20-21-9-5-4-6-10-21)36-25-11-7-8-18-34-25/h4-6,9-10,12,15,19,22,25H,7-8,11,13-14,16-18,20H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]piperidine-1-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[benzyl(oxan-2-yloxy)carbamoyl]-4-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 86681819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).