[[3-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]-phenylmethyl] piperidine-1-carboxylate

C27H34N2O3 — CID 46837727

IUPAC[[3-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]-phenylmethyl] piperidine-1-carboxylate
SMILESCC(C(=O)N1CCCCC1)c1cccc(C(OC(=O)N2CCCCC2)c2ccccc2)c1
InChIInChI=1S/C27H34N2O3/c1-21(26(30)28-16-7-3-8-17-28)23-14-11-15-24(20-23)25(22-12-5-2-6-13-22)32-27(31)29-18-9-4-10-19-29/h2,5-6,11-15,20-21,25H,3-4,7-10,16-19H2,1H3
InChIKeyJKVXZJSDKJBYOM-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.51
Rot. Bonds5

About [[3-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]-phenylmethyl] piperidine-1-carboxylate

[[3-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]-phenylmethyl] piperidine-1-carboxylate (PubChem CID 46837727) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is [[3-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]-phenylmethyl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[[3-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]-phenylmethyl] piperidine-1-carboxylate
PubChem CID46837727
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name[[3-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]-phenylmethyl] piperidine-1-carboxylate
SMILESCC(C(=O)N1CCCCC1)c1cccc(C(OC(=O)N2CCCCC2)c2ccccc2)c1
InChIInChI=1S/C27H34N2O3/c1-21(26(30)28-16-7-3-8-17-28)23-14-11-15-24(20-23)25(22-12-5-2-6-13-22)32-27(31)29-18-9-4-10-19-29/h2,5-6,11-15,20-21,25H,3-4,7-10,16-19H2,1H3
InChIKeyJKVXZJSDKJBYOM-UHFFFAOYSA-N
XLogP5.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [[3-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]-phenylmethyl] piperidine-1-carboxylate?
The IUPAC name of [[3-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]-phenylmethyl] piperidine-1-carboxylate (CID 46837727) is [[3-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]-phenylmethyl] piperidine-1-carboxylate.
What is the SMILES notation for [[3-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]-phenylmethyl] piperidine-1-carboxylate?
The canonical SMILES for [[3-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]-phenylmethyl] piperidine-1-carboxylate is CC(C(=O)N1CCCCC1)c1cccc(C(OC(=O)N2CCCCC2)c2ccccc2)c1.
What is the InChIKey of [[3-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]-phenylmethyl] piperidine-1-carboxylate?
The InChIKey is JKVXZJSDKJBYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-21(26(30)28-16-7-3-8-17-28)23-14-11-15-24(20-23)25(22-12-5-2-6-13-22)32-27(31)29-18-9-4-10-19-29/h2,5-6,11-15,20-21,25H,3-4,7-10,16-19H2,1H3.
What are the key properties of [[3-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]-phenylmethyl] piperidine-1-carboxylate?
[[3-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]-phenylmethyl] piperidine-1-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]-phenylmethyl] piperidine-1-carboxylate is sourced from PubChem (CID 46837727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).