[(5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] pyrrolidine-1-carboxylate

C22H30N4O5 — CID 45487386

IUPAC[(5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] pyrrolidine-1-carboxylate
SMILESO=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C22H30N4O5/c27-20(24-30)18-12-17(31-22(29)25-9-4-5-10-25)13-23-19(18)21(28)26-11-8-16(14-26)15-6-2-1-3-7-15/h1-3,6-7,16-19,23,30H,4-5,8-14H2,(H,24,27)/t16-,17?,18-,19-/m0/s1
InChIKeyIWKMSLYRBYXTNT-RNLLHNEJSA-N
MW430.51 g/mol
LogP1.09
Rot. Bonds4

About [(5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] pyrrolidine-1-carboxylate

[(5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] pyrrolidine-1-carboxylate (PubChem CID 45487386) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is [(5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] pyrrolidine-1-carboxylate
PubChem CID45487386
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name[(5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] pyrrolidine-1-carboxylate
SMILESO=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C22H30N4O5/c27-20(24-30)18-12-17(31-22(29)25-9-4-5-10-25)13-23-19(18)21(28)26-11-8-16(14-26)15-6-2-1-3-7-15/h1-3,6-7,16-19,23,30H,4-5,8-14H2,(H,24,27)/t16-,17?,18-,19-/m0/s1
InChIKeyIWKMSLYRBYXTNT-RNLLHNEJSA-N
XLogP1.09
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.09
H-Bond Donors ≤ 53
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 [(5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] pyrrolidine-1-carboxylate?
The IUPAC name of [(5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] pyrrolidine-1-carboxylate (CID 45487386) is [(5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [(5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] pyrrolidine-1-carboxylate?
The canonical SMILES for [(5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] pyrrolidine-1-carboxylate is O=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1.
What is the InChIKey of [(5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] pyrrolidine-1-carboxylate?
The InChIKey is IWKMSLYRBYXTNT-RNLLHNEJSA-N. The full InChI is InChI=1S/C22H30N4O5/c27-20(24-30)18-12-17(31-22(29)25-9-4-5-10-25)13-23-19(18)21(28)26-11-8-16(14-26)15-6-2-1-3-7-15/h1-3,6-7,16-19,23,30H,4-5,8-14H2,(H,24,27)/t16-,17?,18-,19-/m0/s1.
What are the key properties of [(5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] pyrrolidine-1-carboxylate?
[(5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] pyrrolidine-1-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 45487386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).