tert-butyl 4-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

C30H40N2O4 — CID 58591086

IUPACtert-butyl 4-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C30H40N2O4/c1-29(2,3)36-28(34)32-18-14-23(15-19-32)22-27(33)31-20-16-26(17-21-31)30(35,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-13,23,26,35H,14-22H2,1-3H3
InChIKeyOWZZEODZTUDIGO-UHFFFAOYSA-N
MW492.66 g/mol
LogP5.20
Rot. Bonds5

About tert-butyl 4-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 58591086) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID58591086
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Nametert-butyl 4-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C30H40N2O4/c1-29(2,3)36-28(34)32-18-14-23(15-19-32)22-27(33)31-20-16-26(17-21-31)30(35,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-13,23,26,35H,14-22H2,1-3H3
InChIKeyOWZZEODZTUDIGO-UHFFFAOYSA-N
XLogP5.20
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 58591086) is tert-butyl 4-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is OWZZEODZTUDIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-29(2,3)36-28(34)32-18-14-23(15-19-32)22-27(33)31-20-16-26(17-21-31)30(35,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-13,23,26,35H,14-22H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 492.66 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58591086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).