[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate

C25H30N2O4 — CID 9455496

IUPAC[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
SMILESCC(=O)N1CCC(C(=O)OCC(=O)N(C)[C@H](C)c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C25H30N2O4/c1-19(21-10-6-4-7-11-21)26(3)23(29)18-31-24(30)25(22-12-8-5-9-13-22)14-16-27(17-15-25)20(2)28/h4-13,19H,14-18H2,1-3H3/t19-/m1/s1
InChIKeyPNLVWUWSQMBIHW-LJQANCHMSA-N
MW422.53 g/mol
LogP3.33
Rot. Bonds6

About [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate

[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate (PubChem CID 9455496) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
PubChem CID9455496
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
SMILESCC(=O)N1CCC(C(=O)OCC(=O)N(C)[C@H](C)c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C25H30N2O4/c1-19(21-10-6-4-7-11-21)26(3)23(29)18-31-24(30)25(22-12-8-5-9-13-22)14-16-27(17-15-25)20(2)28/h4-13,19H,14-18H2,1-3H3/t19-/m1/s1
InChIKeyPNLVWUWSQMBIHW-LJQANCHMSA-N
XLogP3.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate?
The IUPAC name of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate (CID 9455496) is [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate is CC(=O)N1CCC(C(=O)OCC(=O)N(C)[C@H](C)c2ccccc2)(c2ccccc2)CC1.
What is the InChIKey of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate?
The InChIKey is PNLVWUWSQMBIHW-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-19(21-10-6-4-7-11-21)26(3)23(29)18-31-24(30)25(22-12-8-5-9-13-22)14-16-27(17-15-25)20(2)28/h4-13,19H,14-18H2,1-3H3/t19-/m1/s1.
What are the key properties of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate?
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 9455496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).