methyl 3-[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl]azetidine-1-carboxylate

C22H28N4O5 — CID 91524157

IUPACmethyl 3-[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC([C@H]2CN[C@H](C(=O)N3CC=C(c4ccccc4)C3)[C@@H](C(=O)NO)C2)C1
InChIInChI=1S/C22H28N4O5/c1-31-22(29)26-12-17(13-26)16-9-18(20(27)24-30)19(23-10-16)21(28)25-8-7-15(11-25)14-5-3-2-4-6-14/h2-7,16-19,23,30H,8-13H2,1H3,(H,24,27)/t16-,18+,19+/m1/s1
InChIKeyRWQNRTPYHZSGAC-NEWSRXKRSA-N
MW428.49 g/mol
LogP0.71
Rot. Bonds4

About methyl 3-[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl]azetidine-1-carboxylate

methyl 3-[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl]azetidine-1-carboxylate (PubChem CID 91524157) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl 3-[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl]azetidine-1-carboxylate
PubChem CID91524157
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Namemethyl 3-[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC([C@H]2CN[C@H](C(=O)N3CC=C(c4ccccc4)C3)[C@@H](C(=O)NO)C2)C1
InChIInChI=1S/C22H28N4O5/c1-31-22(29)26-12-17(13-26)16-9-18(20(27)24-30)19(23-10-16)21(28)25-8-7-15(11-25)14-5-3-2-4-6-14/h2-7,16-19,23,30H,8-13H2,1H3,(H,24,27)/t16-,18+,19+/m1/s1
InChIKeyRWQNRTPYHZSGAC-NEWSRXKRSA-N
XLogP0.71
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.71
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 methyl 3-[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl]azetidine-1-carboxylate?
The IUPAC name of methyl 3-[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl]azetidine-1-carboxylate (CID 91524157) is methyl 3-[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl]azetidine-1-carboxylate is COC(=O)N1CC([C@H]2CN[C@H](C(=O)N3CC=C(c4ccccc4)C3)[C@@H](C(=O)NO)C2)C1.
What is the InChIKey of methyl 3-[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl]azetidine-1-carboxylate?
The InChIKey is RWQNRTPYHZSGAC-NEWSRXKRSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-31-22(29)26-12-17(13-26)16-9-18(20(27)24-30)19(23-10-16)21(28)25-8-7-15(11-25)14-5-3-2-4-6-14/h2-7,16-19,23,30H,8-13H2,1H3,(H,24,27)/t16-,18+,19+/m1/s1.
What are the key properties of methyl 3-[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl]azetidine-1-carboxylate?
methyl 3-[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl]azetidine-1-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 91524157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).