(3R,4S)-3-(hydroxycarbamoyl)-2-[(3R)-oxolan-3-yl]-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid

C22H29N3O6 — CID 87348835

IUPAC(3R,4S)-3-(hydroxycarbamoyl)-2-[(3R)-oxolan-3-yl]-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
SMILESO=C(NO)[C@H]1C([C@H]2CCOC2)N(C(=O)O)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C22H29N3O6/c26-20(23-30)18-17(7-10-25(22(28)29)19(18)16-8-11-31-13-16)21(27)24-9-6-15(12-24)14-4-2-1-3-5-14/h1-5,15-19,30H,6-13H2,(H,23,26)(H,28,29)/t15-,16-,17-,18+,19?/m0/s1
InChIKeyJQFWJBHHMDMZAQ-ZWKKMZQASA-N
MW431.49 g/mol
LogP1.53
Rot. Bonds4

About (3R,4S)-3-(hydroxycarbamoyl)-2-[(3R)-oxolan-3-yl]-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid

(3R,4S)-3-(hydroxycarbamoyl)-2-[(3R)-oxolan-3-yl]-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid (PubChem CID 87348835) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is (3R,4S)-3-(hydroxycarbamoyl)-2-[(3R)-oxolan-3-yl]-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-(hydroxycarbamoyl)-2-[(3R)-oxolan-3-yl]-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
PubChem CID87348835
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name(3R,4S)-3-(hydroxycarbamoyl)-2-[(3R)-oxolan-3-yl]-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
SMILESO=C(NO)[C@H]1C([C@H]2CCOC2)N(C(=O)O)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C22H29N3O6/c26-20(23-30)18-17(7-10-25(22(28)29)19(18)16-8-11-31-13-16)21(27)24-9-6-15(12-24)14-4-2-1-3-5-14/h1-5,15-19,30H,6-13H2,(H,23,26)(H,28,29)/t15-,16-,17-,18+,19?/m0/s1
InChIKeyJQFWJBHHMDMZAQ-ZWKKMZQASA-N
XLogP1.53
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (3R,4S)-3-(hydroxycarbamoyl)-2-[(3R)-oxolan-3-yl]-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-(hydroxycarbamoyl)-2-[(3R)-oxolan-3-yl]-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid (CID 87348835) is (3R,4S)-3-(hydroxycarbamoyl)-2-[(3R)-oxolan-3-yl]-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-(hydroxycarbamoyl)-2-[(3R)-oxolan-3-yl]-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-(hydroxycarbamoyl)-2-[(3R)-oxolan-3-yl]-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid is O=C(NO)[C@H]1C([C@H]2CCOC2)N(C(=O)O)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1.
What is the InChIKey of (3R,4S)-3-(hydroxycarbamoyl)-2-[(3R)-oxolan-3-yl]-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid?
The InChIKey is JQFWJBHHMDMZAQ-ZWKKMZQASA-N. The full InChI is InChI=1S/C22H29N3O6/c26-20(23-30)18-17(7-10-25(22(28)29)19(18)16-8-11-31-13-16)21(27)24-9-6-15(12-24)14-4-2-1-3-5-14/h1-5,15-19,30H,6-13H2,(H,23,26)(H,28,29)/t15-,16-,17-,18+,19?/m0/s1.
What are the key properties of (3R,4S)-3-(hydroxycarbamoyl)-2-[(3R)-oxolan-3-yl]-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid?
(3R,4S)-3-(hydroxycarbamoyl)-2-[(3R)-oxolan-3-yl]-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid has a molecular weight of 431.49 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(hydroxycarbamoyl)-2-[(3R)-oxolan-3-yl]-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87348835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).