[(2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-2-phenylethyl] acetate

C17H22N2O4 — CID 71545477

IUPAC[(2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-2-phenylethyl] acetate
SMILESCC(=O)OC[C@@H](NC(=O)[C@@H]1CCCCN1C=O)c1ccccc1
InChIInChI=1S/C17H22N2O4/c1-13(21)23-11-15(14-7-3-2-4-8-14)18-17(22)16-9-5-6-10-19(16)12-20/h2-4,7-8,12,15-16H,5-6,9-11H2,1H3,(H,18,22)/t15-,16+/m1/s1
InChIKeyTVMOFTQWTDYBBH-CVEARBPZSA-N
MW318.37 g/mol
LogP1.42
Rot. Bonds6

About [(2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-2-phenylethyl] acetate

[(2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-2-phenylethyl] acetate (PubChem CID 71545477) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-2-phenylethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-2-phenylethyl] acetate
PubChem CID71545477
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name[(2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-2-phenylethyl] acetate
SMILESCC(=O)OC[C@@H](NC(=O)[C@@H]1CCCCN1C=O)c1ccccc1
InChIInChI=1S/C17H22N2O4/c1-13(21)23-11-15(14-7-3-2-4-8-14)18-17(22)16-9-5-6-10-19(16)12-20/h2-4,7-8,12,15-16H,5-6,9-11H2,1H3,(H,18,22)/t15-,16+/m1/s1
InChIKeyTVMOFTQWTDYBBH-CVEARBPZSA-N
XLogP1.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-2-phenylethyl] acetate?
The IUPAC name of [(2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-2-phenylethyl] acetate (CID 71545477) is [(2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-2-phenylethyl] acetate.
What is the SMILES notation for [(2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-2-phenylethyl] acetate?
The canonical SMILES for [(2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-2-phenylethyl] acetate is CC(=O)OC[C@@H](NC(=O)[C@@H]1CCCCN1C=O)c1ccccc1.
What is the InChIKey of [(2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-2-phenylethyl] acetate?
The InChIKey is TVMOFTQWTDYBBH-CVEARBPZSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-13(21)23-11-15(14-7-3-2-4-8-14)18-17(22)16-9-5-6-10-19(16)12-20/h2-4,7-8,12,15-16H,5-6,9-11H2,1H3,(H,18,22)/t15-,16+/m1/s1.
What are the key properties of [(2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-2-phenylethyl] acetate?
[(2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-2-phenylethyl] acetate has a molecular weight of 318.37 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-2-phenylethyl] acetate is sourced from PubChem (CID 71545477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).