[(5S,6S)-6-(1,3-dihydroisoindole-2-carbonyl)-5-(hydroxycarbamoyl)piperidin-3-yl] pyrrolidine-1-carboxylate

C20H26N4O5 — CID 45487387

IUPAC[(5S,6S)-6-(1,3-dihydroisoindole-2-carbonyl)-5-(hydroxycarbamoyl)piperidin-3-yl] pyrrolidine-1-carboxylate
SMILESO=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C20H26N4O5/c25-18(22-28)16-9-15(29-20(27)23-7-3-4-8-23)10-21-17(16)19(26)24-11-13-5-1-2-6-14(13)12-24/h1-2,5-6,15-17,21,28H,3-4,7-12H2,(H,22,25)/t15?,16-,17-/m0/s1
InChIKeyQHTFXHUNNOAYME-BSOSBYQFSA-N
MW402.45 g/mol
LogP0.61
Rot. Bonds3

About [(5S,6S)-6-(1,3-dihydroisoindole-2-carbonyl)-5-(hydroxycarbamoyl)piperidin-3-yl] pyrrolidine-1-carboxylate

[(5S,6S)-6-(1,3-dihydroisoindole-2-carbonyl)-5-(hydroxycarbamoyl)piperidin-3-yl] pyrrolidine-1-carboxylate (PubChem CID 45487387) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is [(5S,6S)-6-(1,3-dihydroisoindole-2-carbonyl)-5-(hydroxycarbamoyl)piperidin-3-yl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(5S,6S)-6-(1,3-dihydroisoindole-2-carbonyl)-5-(hydroxycarbamoyl)piperidin-3-yl] pyrrolidine-1-carboxylate
PubChem CID45487387
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name[(5S,6S)-6-(1,3-dihydroisoindole-2-carbonyl)-5-(hydroxycarbamoyl)piperidin-3-yl] pyrrolidine-1-carboxylate
SMILESO=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C20H26N4O5/c25-18(22-28)16-9-15(29-20(27)23-7-3-4-8-23)10-21-17(16)19(26)24-11-13-5-1-2-6-14(13)12-24/h1-2,5-6,15-17,21,28H,3-4,7-12H2,(H,22,25)/t15?,16-,17-/m0/s1
InChIKeyQHTFXHUNNOAYME-BSOSBYQFSA-N
XLogP0.61
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.61
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)-6-(1,3-dihydroisoindole-2-carbonyl)-5-(hydroxycarbamoyl)piperidin-3-yl] pyrrolidine-1-carboxylate?
The IUPAC name of [(5S,6S)-6-(1,3-dihydroisoindole-2-carbonyl)-5-(hydroxycarbamoyl)piperidin-3-yl] pyrrolidine-1-carboxylate (CID 45487387) is [(5S,6S)-6-(1,3-dihydroisoindole-2-carbonyl)-5-(hydroxycarbamoyl)piperidin-3-yl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [(5S,6S)-6-(1,3-dihydroisoindole-2-carbonyl)-5-(hydroxycarbamoyl)piperidin-3-yl] pyrrolidine-1-carboxylate?
The canonical SMILES for [(5S,6S)-6-(1,3-dihydroisoindole-2-carbonyl)-5-(hydroxycarbamoyl)piperidin-3-yl] pyrrolidine-1-carboxylate is O=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1Cc2ccccc2C1.
What is the InChIKey of [(5S,6S)-6-(1,3-dihydroisoindole-2-carbonyl)-5-(hydroxycarbamoyl)piperidin-3-yl] pyrrolidine-1-carboxylate?
The InChIKey is QHTFXHUNNOAYME-BSOSBYQFSA-N. The full InChI is InChI=1S/C20H26N4O5/c25-18(22-28)16-9-15(29-20(27)23-7-3-4-8-23)10-21-17(16)19(26)24-11-13-5-1-2-6-14(13)12-24/h1-2,5-6,15-17,21,28H,3-4,7-12H2,(H,22,25)/t15?,16-,17-/m0/s1.
What are the key properties of [(5S,6S)-6-(1,3-dihydroisoindole-2-carbonyl)-5-(hydroxycarbamoyl)piperidin-3-yl] pyrrolidine-1-carboxylate?
[(5S,6S)-6-(1,3-dihydroisoindole-2-carbonyl)-5-(hydroxycarbamoyl)piperidin-3-yl] pyrrolidine-1-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-6-(1,3-dihydroisoindole-2-carbonyl)-5-(hydroxycarbamoyl)piperidin-3-yl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 45487387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).