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

C23H26N2O4 — CID 11618135

IUPAC[(1S,2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-1,2-diphenylethyl] acetate
SMILESCC(=O)O[C@@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1CCCCN1C=O)c1ccccc1
InChIInChI=1S/C23H26N2O4/c1-17(27)29-22(19-12-6-3-7-13-19)21(18-10-4-2-5-11-18)24-23(28)20-14-8-9-15-25(20)16-26/h2-7,10-13,16,20-22H,8-9,14-15H2,1H3,(H,24,28)/t20-,21-,22-/m0/s1
InChIKeyRSHYJKVRZCEMSO-FKBYEOEOSA-N
MW394.47 g/mol
LogP3.16
Rot. Bonds7

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

[(1S,2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-1,2-diphenylethyl] acetate (PubChem CID 11618135) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [(1S,2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-1,2-diphenylethyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-1,2-diphenylethyl] acetate
PubChem CID11618135
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[(1S,2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-1,2-diphenylethyl] acetate
SMILESCC(=O)O[C@@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1CCCCN1C=O)c1ccccc1
InChIInChI=1S/C23H26N2O4/c1-17(27)29-22(19-12-6-3-7-13-19)21(18-10-4-2-5-11-18)24-23(28)20-14-8-9-15-25(20)16-26/h2-7,10-13,16,20-22H,8-9,14-15H2,1H3,(H,24,28)/t20-,21-,22-/m0/s1
InChIKeyRSHYJKVRZCEMSO-FKBYEOEOSA-N
XLogP3.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.16
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 [(1S,2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-1,2-diphenylethyl] acetate?
The IUPAC name of [(1S,2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-1,2-diphenylethyl] acetate (CID 11618135) is [(1S,2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-1,2-diphenylethyl] acetate.
What is the SMILES notation for [(1S,2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-1,2-diphenylethyl] acetate?
The canonical SMILES for [(1S,2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-1,2-diphenylethyl] acetate is CC(=O)O[C@@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1CCCCN1C=O)c1ccccc1.
What is the InChIKey of [(1S,2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-1,2-diphenylethyl] acetate?
The InChIKey is RSHYJKVRZCEMSO-FKBYEOEOSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-17(27)29-22(19-12-6-3-7-13-19)21(18-10-4-2-5-11-18)24-23(28)20-14-8-9-15-25(20)16-26/h2-7,10-13,16,20-22H,8-9,14-15H2,1H3,(H,24,28)/t20-,21-,22-/m0/s1.
What are the key properties of [(1S,2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-1,2-diphenylethyl] acetate?
[(1S,2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-1,2-diphenylethyl] acetate has a molecular weight of 394.47 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-1,2-diphenylethyl] acetate is sourced from PubChem (CID 11618135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).