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

C22H29N3O6 — CID 11247455

IUPAC[(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate
SMILESO=C(NO)[C@H]1CN(C(=O)O[C@H]2CCOC2)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C22H29N3O6/c26-20(23-29)19-13-25(22(28)31-17-8-11-30-14-17)10-7-18(19)21(27)24-9-6-16(12-24)15-4-2-1-3-5-15/h1-5,16-19,29H,6-14H2,(H,23,26)/t16-,17-,18-,19-/m0/s1
InChIKeyAMRVPMCXAPTMQS-VJANTYMQSA-N
MW431.49 g/mol
LogP1.37
Rot. Bonds4

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

[(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 11247455) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID11247455
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name[(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate
SMILESO=C(NO)[C@H]1CN(C(=O)O[C@H]2CCOC2)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C22H29N3O6/c26-20(23-29)19-13-25(22(28)31-17-8-11-30-14-17)10-7-18(19)21(27)24-9-6-16(12-24)15-4-2-1-3-5-15/h1-5,16-19,29H,6-14H2,(H,23,26)/t16-,17-,18-,19-/m0/s1
InChIKeyAMRVPMCXAPTMQS-VJANTYMQSA-N
XLogP1.37
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of [(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate (CID 11247455) is [(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for [(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for [(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate is O=C(NO)[C@H]1CN(C(=O)O[C@H]2CCOC2)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1.
What is the InChIKey of [(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is AMRVPMCXAPTMQS-VJANTYMQSA-N. The full InChI is InChI=1S/C22H29N3O6/c26-20(23-29)19-13-25(22(28)31-17-8-11-30-14-17)10-7-18(19)21(27)24-9-6-16(12-24)15-4-2-1-3-5-15/h1-5,16-19,29H,6-14H2,(H,23,26)/t16-,17-,18-,19-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate?
[(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 11247455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).