tert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate

C24H33NO6 — CID 164510959

IUPACtert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate
SMILESC=C(C(=O)OC(C)(C)C)c1ccc(C(=O)OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H33NO6/c1-16(20(26)30-23(2,3)4)17-8-10-18(11-9-17)21(27)29-19-12-14-25(15-13-19)22(28)31-24(5,6)7/h8-11,19H,1,12-15H2,2-7H3
InChIKeyHVKSXYQUGLCWJZ-UHFFFAOYSA-N
MW431.53 g/mol
LogP4.60
Rot. Bonds4

About tert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate

tert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate (PubChem CID 164510959) has the molecular formula C24H33NO6 and a molecular weight of 431.53 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate
PubChem CID164510959
Molecular FormulaC24H33NO6
Molecular Weight431.53 g/mol
Exact Mass431.23
IUPAC Nametert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate
SMILESC=C(C(=O)OC(C)(C)C)c1ccc(C(=O)OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H33NO6/c1-16(20(26)30-23(2,3)4)17-8-10-18(11-9-17)21(27)29-19-12-14-25(15-13-19)22(28)31-24(5,6)7/h8-11,19H,1,12-15H2,2-7H3
InChIKeyHVKSXYQUGLCWJZ-UHFFFAOYSA-N
XLogP4.60
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate with MolForge

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Related Compounds

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid
CID 138967384
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
CID 154710918
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
tert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate
CID 149359245
tert-butyl 4-carbamoyloxypiperidine-1-carboxylate
CID 21292956
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 4-[4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]benzoyl]oxypiperidine-1-carboxylate
CID 51131213
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
propan-2-yl 4-benzoyloxypiperidine-1-carboxylate
CID 143813196
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
tert-butyl (3R)-3-carbonochloridoyloxypyrrolidine-1-carboxylate
CID 124584355
tert-butyl 4-[4-[(2-oxochromene-3-carbonyl)amino]benzoyl]oxypiperidine-1-carboxylate
CID 51130836

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate (CID 164510959) is tert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate is C=C(C(=O)OC(C)(C)C)c1ccc(C(=O)OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate?
The InChIKey is HVKSXYQUGLCWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO6/c1-16(20(26)30-23(2,3)4)17-8-10-18(11-9-17)21(27)29-19-12-14-25(15-13-19)22(28)31-24(5,6)7/h8-11,19H,1,12-15H2,2-7H3.
What are the key properties of tert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate?
tert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 164510959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).