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

C23H31N3O6 — CID 87348770

IUPAC(3R,4S)-3-(hydroxycarbamoyl)-2-(oxan-4-yl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
SMILESO=C(NO)[C@H]1C(C2CCOCC2)N(C(=O)O)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C23H31N3O6/c27-21(24-31)19-18(7-11-26(23(29)30)20(19)16-8-12-32-13-9-16)22(28)25-10-6-17(14-25)15-4-2-1-3-5-15/h1-5,16-20,31H,6-14H2,(H,24,27)(H,29,30)/t17-,18-,19+,20?/m0/s1
InChIKeyLAQPSAXSGSACKO-GURQWTFNSA-N
MW445.52 g/mol
LogP1.92
Rot. Bonds4

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

(3R,4S)-3-(hydroxycarbamoyl)-2-(oxan-4-yl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid (PubChem CID 87348770) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is (3R,4S)-3-(hydroxycarbamoyl)-2-(oxan-4-yl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-(hydroxycarbamoyl)-2-(oxan-4-yl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
PubChem CID87348770
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Name(3R,4S)-3-(hydroxycarbamoyl)-2-(oxan-4-yl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
SMILESO=C(NO)[C@H]1C(C2CCOCC2)N(C(=O)O)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C23H31N3O6/c27-21(24-31)19-18(7-11-26(23(29)30)20(19)16-8-12-32-13-9-16)22(28)25-10-6-17(14-25)15-4-2-1-3-5-15/h1-5,16-20,31H,6-14H2,(H,24,27)(H,29,30)/t17-,18-,19+,20?/m0/s1
InChIKeyLAQPSAXSGSACKO-GURQWTFNSA-N
XLogP1.92
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.92
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-(oxan-4-yl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-(hydroxycarbamoyl)-2-(oxan-4-yl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid (CID 87348770) is (3R,4S)-3-(hydroxycarbamoyl)-2-(oxan-4-yl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-(hydroxycarbamoyl)-2-(oxan-4-yl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-(hydroxycarbamoyl)-2-(oxan-4-yl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid is O=C(NO)[C@H]1C(C2CCOCC2)N(C(=O)O)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1.
What is the InChIKey of (3R,4S)-3-(hydroxycarbamoyl)-2-(oxan-4-yl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid?
The InChIKey is LAQPSAXSGSACKO-GURQWTFNSA-N. The full InChI is InChI=1S/C23H31N3O6/c27-21(24-31)19-18(7-11-26(23(29)30)20(19)16-8-12-32-13-9-16)22(28)25-10-6-17(14-25)15-4-2-1-3-5-15/h1-5,16-20,31H,6-14H2,(H,24,27)(H,29,30)/t17-,18-,19+,20?/m0/s1.
What are the key properties of (3R,4S)-3-(hydroxycarbamoyl)-2-(oxan-4-yl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid?
(3R,4S)-3-(hydroxycarbamoyl)-2-(oxan-4-yl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 1.92, 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-(oxan-4-yl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87348770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).