tert-butyl 4-[5-(4-phenylmethoxycarbonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate

C31H32N2O5 — CID 71736570

IUPACtert-butyl 4-[5-(4-phenylmethoxycarbonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(C(=O)OCc5ccccc5)cc4)ncc3o2)CC1
InChIInChI=1S/C31H32N2O5/c1-31(2,3)38-30(35)33-15-13-23(14-16-33)27-18-25-17-26(32-19-28(25)37-27)22-9-11-24(12-10-22)29(34)36-20-21-7-5-4-6-8-21/h4-12,17-19,23H,13-16,20H2,1-3H3
InChIKeyIPPTYVZUMKNORC-UHFFFAOYSA-N
MW512.61 g/mol
LogP6.97
Rot. Bonds5

About tert-butyl 4-[5-(4-phenylmethoxycarbonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(4-phenylmethoxycarbonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 71736570) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-phenylmethoxycarbonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4-phenylmethoxycarbonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID71736570
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Nametert-butyl 4-[5-(4-phenylmethoxycarbonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(C(=O)OCc5ccccc5)cc4)ncc3o2)CC1
InChIInChI=1S/C31H32N2O5/c1-31(2,3)38-30(35)33-15-13-23(14-16-33)27-18-25-17-26(32-19-28(25)37-27)22-9-11-24(12-10-22)29(34)36-20-21-7-5-4-6-8-21/h4-12,17-19,23H,13-16,20H2,1-3H3
InChIKeyIPPTYVZUMKNORC-UHFFFAOYSA-N
XLogP6.97
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-phenylmethoxycarbonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4-phenylmethoxycarbonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (CID 71736570) is tert-butyl 4-[5-(4-phenylmethoxycarbonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4-phenylmethoxycarbonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4-phenylmethoxycarbonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(C(=O)OCc5ccccc5)cc4)ncc3o2)CC1.
What is the InChIKey of tert-butyl 4-[5-(4-phenylmethoxycarbonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is IPPTYVZUMKNORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-31(2,3)38-30(35)33-15-13-23(14-16-33)27-18-25-17-26(32-19-28(25)37-27)22-9-11-24(12-10-22)29(34)36-20-21-7-5-4-6-8-21/h4-12,17-19,23H,13-16,20H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(4-phenylmethoxycarbonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(4-phenylmethoxycarbonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-phenylmethoxycarbonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71736570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).