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

C27H39N3O6 — CID 11260570

IUPACoxan-4-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)OC3CCOCC3)CC2)c1
InChIInChI=1S/C27H39N3O6/c1-18(2)20-5-3-6-21(17-20)19-8-13-29(14-9-19)26(32)24-23(25(31)28-34)7-4-12-30(24)27(33)36-22-10-15-35-16-11-22/h3,5-6,17-19,22-24,34H,4,7-16H2,1-2H3,(H,28,31)/t23-,24-/m0/s1
InChIKeyLDMOBMQWAZRFAI-ZEQRLZLVSA-N
MW501.62 g/mol
LogP3.42
Rot. Bonds5

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

oxan-4-yl (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 11260570) has the molecular formula C27H39N3O6 and a molecular weight of 501.62 g/mol. Its IUPAC name is oxan-4-yl (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID11260570
Molecular FormulaC27H39N3O6
Molecular Weight501.62 g/mol
Exact Mass501.28
IUPAC Nameoxan-4-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)OC3CCOCC3)CC2)c1
InChIInChI=1S/C27H39N3O6/c1-18(2)20-5-3-6-21(17-20)19-8-13-29(14-9-19)26(32)24-23(25(31)28-34)7-4-12-30(24)27(33)36-22-10-15-35-16-11-22/h3,5-6,17-19,22-24,34H,4,7-16H2,1-2H3,(H,28,31)/t23-,24-/m0/s1
InChIKeyLDMOBMQWAZRFAI-ZEQRLZLVSA-N
XLogP3.42
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.42
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 oxan-4-yl (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of oxan-4-yl (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate (CID 11260570) is oxan-4-yl (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for oxan-4-yl (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for oxan-4-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)OC3CCOCC3)CC2)c1.
What is the InChIKey of oxan-4-yl (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is LDMOBMQWAZRFAI-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H39N3O6/c1-18(2)20-5-3-6-21(17-20)19-8-13-29(14-9-19)26(32)24-23(25(31)28-34)7-4-12-30(24)27(33)36-22-10-15-35-16-11-22/h3,5-6,17-19,22-24,34H,4,7-16H2,1-2H3,(H,28,31)/t23-,24-/m0/s1.
What are the key properties of oxan-4-yl (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate?
oxan-4-yl (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 501.62 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl (2S,3S)-3-(hydroxycarbamoyl)-2-[4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 11260570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).