2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate

C21H29N3O6 — CID 11316085

IUPAC2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate
SMILESCOCCOC(=O)N1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C21H29N3O6/c1-29-11-12-30-21(27)24-10-8-17(18(14-24)19(25)22-28)20(26)23-9-7-16(13-23)15-5-3-2-4-6-15/h2-6,16-18,28H,7-14H2,1H3,(H,22,25)/t16-,17-,18-/m0/s1
InChIKeyCPKGNMMKUVPKGP-BZSNNMDCSA-N
MW419.48 g/mol
LogP1.23
Rot. Bonds6

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

2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 11316085) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID11316085
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate
SMILESCOCCOC(=O)N1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C21H29N3O6/c1-29-11-12-30-21(27)24-10-8-17(18(14-24)19(25)22-28)20(26)23-9-7-16(13-23)15-5-3-2-4-6-15/h2-6,16-18,28H,7-14H2,1H3,(H,22,25)/t16-,17-,18-/m0/s1
InChIKeyCPKGNMMKUVPKGP-BZSNNMDCSA-N
XLogP1.23
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.23
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-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of 2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate (CID 11316085) is 2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for 2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate is COCCOC(=O)N1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1.
What is the InChIKey of 2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is CPKGNMMKUVPKGP-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-29-11-12-30-21(27)24-10-8-17(18(14-24)19(25)22-28)20(26)23-9-7-16(13-23)15-5-3-2-4-6-15/h2-6,16-18,28H,7-14H2,1H3,(H,22,25)/t16-,17-,18-/m0/s1.
What are the key properties of 2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate?
2-methoxyethyl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 1.23, 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-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 11316085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).