[(3S)-oxolan-3-yl] (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate

C26H37N3O6 — CID 11443168

IUPAC[(3S)-oxolan-3-yl] (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)c1cccc(C2CCN(C(=O)[C@@H]3[C@@H](C(=O)NO)CCCN3C(=O)O[C@H]3CCOC3)CC2)c1
InChIInChI=1S/C26H37N3O6/c1-17(2)19-5-3-6-20(15-19)18-8-12-28(13-9-18)25(31)23-22(24(30)27-33)7-4-11-29(23)26(32)35-21-10-14-34-16-21/h3,5-6,15,17-18,21-23,33H,4,7-14,16H2,1-2H3,(H,27,30)/t21-,22-,23-/m0/s1
InChIKeySQAQBTAZNIRVND-VABKMULXSA-N
MW487.60 g/mol
LogP3.03
Rot. Bonds5

About [(3S)-oxolan-3-yl] (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate

[(3S)-oxolan-3-yl] (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 11443168) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID11443168
Molecular FormulaC26H37N3O6
Molecular Weight487.60 g/mol
Exact Mass487.27
IUPAC Name[(3S)-oxolan-3-yl] (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)c1cccc(C2CCN(C(=O)[C@@H]3[C@@H](C(=O)NO)CCCN3C(=O)O[C@H]3CCOC3)CC2)c1
InChIInChI=1S/C26H37N3O6/c1-17(2)19-5-3-6-20(15-19)18-8-12-28(13-9-18)25(31)23-22(24(30)27-33)7-4-11-29(23)26(32)35-21-10-14-34-16-21/h3,5-6,15,17-18,21-23,33H,4,7-14,16H2,1-2H3,(H,27,30)/t21-,22-,23-/m0/s1
InChIKeySQAQBTAZNIRVND-VABKMULXSA-N
XLogP3.03
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.03
H-Bond Donors ≤ 52
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 [(3S)-oxolan-3-yl] (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of [(3S)-oxolan-3-yl] (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate (CID 11443168) is [(3S)-oxolan-3-yl] (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for [(3S)-oxolan-3-yl] (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for [(3S)-oxolan-3-yl] (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate is CC(C)c1cccc(C2CCN(C(=O)[C@@H]3[C@@H](C(=O)NO)CCCN3C(=O)O[C@H]3CCOC3)CC2)c1.
What is the InChIKey of [(3S)-oxolan-3-yl] (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is SQAQBTAZNIRVND-VABKMULXSA-N. The full InChI is InChI=1S/C26H37N3O6/c1-17(2)19-5-3-6-20(15-19)18-8-12-28(13-9-18)25(31)23-22(24(30)27-33)7-4-11-29(23)26(32)35-21-10-14-34-16-21/h3,5-6,15,17-18,21-23,33H,4,7-14,16H2,1-2H3,(H,27,30)/t21-,22-,23-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate?
[(3S)-oxolan-3-yl] (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 11443168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).