[(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl] pyrrolidine-1-carboxylate

C23H32N4O5 — CID 87869915

IUPAC[(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl] pyrrolidine-1-carboxylate
SMILESO=C(NO)C1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H32N4O5/c28-21(25-31)19-14-18(32-23(30)27-10-4-5-11-27)15-24-20(19)22(29)26-12-8-17(9-13-26)16-6-2-1-3-7-16/h1-3,6-7,17-20,24,31H,4-5,8-15H2,(H,25,28)/t18?,19?,20-/m0/s1
InChIKeyXLCDJKIIBWOGQT-MHJFOBGBSA-N
MW444.53 g/mol
LogP1.48
Rot. Bonds4

About [(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl] pyrrolidine-1-carboxylate

[(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl] pyrrolidine-1-carboxylate (PubChem CID 87869915) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is [(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl] pyrrolidine-1-carboxylate
PubChem CID87869915
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Name[(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl] pyrrolidine-1-carboxylate
SMILESO=C(NO)C1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H32N4O5/c28-21(25-31)19-14-18(32-23(30)27-10-4-5-11-27)15-24-20(19)22(29)26-12-8-17(9-13-26)16-6-2-1-3-7-16/h1-3,6-7,17-20,24,31H,4-5,8-15H2,(H,25,28)/t18?,19?,20-/m0/s1
InChIKeyXLCDJKIIBWOGQT-MHJFOBGBSA-N
XLogP1.48
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 51.48
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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Related Compounds

[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] methyl carbonate
CID 11246300
[5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate
CID 87349346
[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate
CID 87348245
(2S)-N-hydroxy-2-(4-phenylpiperidine-1-carbonyl)piperidine-3-carboxamide
CID 59117548
[(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl]methylcarbamic acid
CID 87870438
(2S,3S,5S)-N-hydroxy-5-[(5-methyl-1,2-oxazol-3-yl)oxy]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide
CID 87348635
[3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl] carbamate
CID 87348398
[(4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] pyrrolidine-1-carboxylate
CID 87872042
[3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate
CID 87348582
[(3S,5S,6S)-5-[2-(hydroxyamino)-2-oxoethyl]-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl] piperidine-1-carboxylate
CID 87928528
5-[[2-[(5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenylpyrrolidine-1-carbonyl)piperidin-3-yl]acetyl]amino]pentyl N-benzylcarbamate
CID 11786675
N-hydroxy-6-[(3S)-3-phenylpyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 87234655

Frequently Asked Questions

What is the IUPAC name of [(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl] pyrrolidine-1-carboxylate?
The IUPAC name of [(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl] pyrrolidine-1-carboxylate (CID 87869915) is [(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl] pyrrolidine-1-carboxylate?
The canonical SMILES for [(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl] pyrrolidine-1-carboxylate is O=C(NO)C1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)CC1.
What is the InChIKey of [(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl] pyrrolidine-1-carboxylate?
The InChIKey is XLCDJKIIBWOGQT-MHJFOBGBSA-N. The full InChI is InChI=1S/C23H32N4O5/c28-21(25-31)19-14-18(32-23(30)27-10-4-5-11-27)15-24-20(19)22(29)26-12-8-17(9-13-26)16-6-2-1-3-7-16/h1-3,6-7,17-20,24,31H,4-5,8-15H2,(H,25,28)/t18?,19?,20-/m0/s1.
What are the key properties of [(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl] pyrrolidine-1-carboxylate?
[(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl] pyrrolidine-1-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 87869915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).