2-[(3R,4R)-4-(4-tert-butylphenyl)-3-methylpiperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one

C24H33NO3 — CID 167671336

IUPAC2-[(3R,4R)-4-(4-tert-butylphenyl)-3-methylpiperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
SMILESC[C@H]1CN(C(=O)C2CC3(COC(=O)C3)C2)CC[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H33NO3/c1-16-14-25(22(27)18-11-24(12-18)13-21(26)28-15-24)10-9-20(16)17-5-7-19(8-6-17)23(2,3)4/h5-8,16,18,20H,9-15H2,1-4H3/t16-,18?,20+,24?/m0/s1
InChIKeyUDSJHNZOMJYPJT-UZWTXGGTSA-N
MW383.53 g/mol
LogP4.28
Rot. Bonds2

About 2-[(3R,4R)-4-(4-tert-butylphenyl)-3-methylpiperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one

2-[(3R,4R)-4-(4-tert-butylphenyl)-3-methylpiperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one (PubChem CID 167671336) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is 2-[(3R,4R)-4-(4-tert-butylphenyl)-3-methylpiperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one.

Molecular Properties

Compound Name2-[(3R,4R)-4-(4-tert-butylphenyl)-3-methylpiperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
PubChem CID167671336
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name2-[(3R,4R)-4-(4-tert-butylphenyl)-3-methylpiperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
SMILESC[C@H]1CN(C(=O)C2CC3(COC(=O)C3)C2)CC[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H33NO3/c1-16-14-25(22(27)18-11-24(12-18)13-21(26)28-15-24)10-9-20(16)17-5-7-19(8-6-17)23(2,3)4/h5-8,16,18,20H,9-15H2,1-4H3/t16-,18?,20+,24?/m0/s1
InChIKeyUDSJHNZOMJYPJT-UZWTXGGTSA-N
XLogP4.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-(4-tert-butylphenyl)-3-methylpiperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?
The IUPAC name of 2-[(3R,4R)-4-(4-tert-butylphenyl)-3-methylpiperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one (CID 167671336) is 2-[(3R,4R)-4-(4-tert-butylphenyl)-3-methylpiperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one.
What is the SMILES notation for 2-[(3R,4R)-4-(4-tert-butylphenyl)-3-methylpiperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?
The canonical SMILES for 2-[(3R,4R)-4-(4-tert-butylphenyl)-3-methylpiperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one is C[C@H]1CN(C(=O)C2CC3(COC(=O)C3)C2)CC[C@H]1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(3R,4R)-4-(4-tert-butylphenyl)-3-methylpiperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?
The InChIKey is UDSJHNZOMJYPJT-UZWTXGGTSA-N. The full InChI is InChI=1S/C24H33NO3/c1-16-14-25(22(27)18-11-24(12-18)13-21(26)28-15-24)10-9-20(16)17-5-7-19(8-6-17)23(2,3)4/h5-8,16,18,20H,9-15H2,1-4H3/t16-,18?,20+,24?/m0/s1.
What are the key properties of 2-[(3R,4R)-4-(4-tert-butylphenyl)-3-methylpiperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?
2-[(3R,4R)-4-(4-tert-butylphenyl)-3-methylpiperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one has a molecular weight of 383.53 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-(4-tert-butylphenyl)-3-methylpiperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one is sourced from PubChem (CID 167671336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).