2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate

C22H31N3O6 — CID 11384972

IUPAC2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate
SMILESCOCCOC(=O)N1CC[C@H](C(=O)N2CCC(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C22H31N3O6/c1-30-13-14-31-22(28)25-12-9-18(19(15-25)20(26)23-29)21(27)24-10-7-17(8-11-24)16-5-3-2-4-6-16/h2-6,17-19,29H,7-15H2,1H3,(H,23,26)/t18-,19-/m0/s1
InChIKeyJRUDPEFWPPIPPL-OALUTQOASA-N
MW433.51 g/mol
LogP1.62
Rot. Bonds6

About 2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate

2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate (PubChem CID 11384972) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate
PubChem CID11384972
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate
SMILESCOCCOC(=O)N1CC[C@H](C(=O)N2CCC(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C22H31N3O6/c1-30-13-14-31-22(28)25-12-9-18(19(15-25)20(26)23-29)21(27)24-10-7-17(8-11-24)16-5-3-2-4-6-16/h2-6,17-19,29H,7-15H2,1H3,(H,23,26)/t18-,19-/m0/s1
InChIKeyJRUDPEFWPPIPPL-OALUTQOASA-N
XLogP1.62
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate?
The IUPAC name of 2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate (CID 11384972) is 2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for 2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate is COCCOC(=O)N1CC[C@H](C(=O)N2CCC(c3ccccc3)CC2)[C@@H](C(=O)NO)C1.
What is the InChIKey of 2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate?
The InChIKey is JRUDPEFWPPIPPL-OALUTQOASA-N. The full InChI is InChI=1S/C22H31N3O6/c1-30-13-14-31-22(28)25-12-9-18(19(15-25)20(26)23-29)21(27)24-10-7-17(8-11-24)16-5-3-2-4-6-16/h2-6,17-19,29H,7-15H2,1H3,(H,23,26)/t18-,19-/m0/s1.
What are the key properties of 2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate?
2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 11384972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).