tert-butyl formate;tert-butyl 4-[2-(6-oxo-5-phenylmethoxy-1H-pyrimidin-2-yl)ethyl]piperidine-1-carboxylate

C28H41N3O6 — CID 174627883

IUPACtert-butyl formate;tert-butyl 4-[2-(6-oxo-5-phenylmethoxy-1H-pyrimidin-2-yl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2ncc(OCc3ccccc3)c(=O)[nH]2)CC1.CC(C)(C)OC=O
InChIInChI=1S/C23H31N3O4.C5H10O2/c1-23(2,3)30-22(28)26-13-11-17(12-14-26)9-10-20-24-15-19(21(27)25-20)29-16-18-7-5-4-6-8-18;1-5(2,3)7-4-6/h4-8,15,17H,9-14,16H2,1-3H3,(H,24,25,27);4H,1-3H3
InChIKeyFDAPMGVGSALDFA-UHFFFAOYSA-N
MW515.65 g/mol
LogP4.89
Rot. Bonds7

About tert-butyl formate;tert-butyl 4-[2-(6-oxo-5-phenylmethoxy-1H-pyrimidin-2-yl)ethyl]piperidine-1-carboxylate

tert-butyl formate;tert-butyl 4-[2-(6-oxo-5-phenylmethoxy-1H-pyrimidin-2-yl)ethyl]piperidine-1-carboxylate (PubChem CID 174627883) has the molecular formula C28H41N3O6 and a molecular weight of 515.65 g/mol. Its IUPAC name is tert-butyl formate;tert-butyl 4-[2-(6-oxo-5-phenylmethoxy-1H-pyrimidin-2-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl formate;tert-butyl 4-[2-(6-oxo-5-phenylmethoxy-1H-pyrimidin-2-yl)ethyl]piperidine-1-carboxylate
PubChem CID174627883
Molecular FormulaC28H41N3O6
Molecular Weight515.65 g/mol
Exact Mass515.30
IUPAC Nametert-butyl formate;tert-butyl 4-[2-(6-oxo-5-phenylmethoxy-1H-pyrimidin-2-yl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2ncc(OCc3ccccc3)c(=O)[nH]2)CC1.CC(C)(C)OC=O
InChIInChI=1S/C23H31N3O4.C5H10O2/c1-23(2,3)30-22(28)26-13-11-17(12-14-26)9-10-20-24-15-19(21(27)25-20)29-16-18-7-5-4-6-8-18;1-5(2,3)7-4-6/h4-8,15,17H,9-14,16H2,1-3H3,(H,24,25,27);4H,1-3H3
InChIKeyFDAPMGVGSALDFA-UHFFFAOYSA-N
XLogP4.89
TPSA110.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[(5-phenylmethoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 171082980
6-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-5-phenylmethoxypyrimidine-4-carboxylic acid
CID 67156195
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
tert-butyl 4-[hydroxy-(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 134346134
tert-butyl 4-[2-(2-oxo-1H-pyridin-3-yl)ethyl]piperidine-1-carboxylate
CID 19380941
tert-butyl formate;2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-5-phenylmethoxy-1H-pyrimidin-6-one
CID 174613538
tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate
CID 2784683
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-[(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate;bis(1-[ethoxy(ethyl)phosphoryl]oxyethane);4-[(2-phenylmethoxyphenyl)methyl]piperidine
CID 159371537

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;tert-butyl 4-[2-(6-oxo-5-phenylmethoxy-1H-pyrimidin-2-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl formate;tert-butyl 4-[2-(6-oxo-5-phenylmethoxy-1H-pyrimidin-2-yl)ethyl]piperidine-1-carboxylate (CID 174627883) is tert-butyl formate;tert-butyl 4-[2-(6-oxo-5-phenylmethoxy-1H-pyrimidin-2-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl formate;tert-butyl 4-[2-(6-oxo-5-phenylmethoxy-1H-pyrimidin-2-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl formate;tert-butyl 4-[2-(6-oxo-5-phenylmethoxy-1H-pyrimidin-2-yl)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2ncc(OCc3ccccc3)c(=O)[nH]2)CC1.CC(C)(C)OC=O.
What is the InChIKey of tert-butyl formate;tert-butyl 4-[2-(6-oxo-5-phenylmethoxy-1H-pyrimidin-2-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is FDAPMGVGSALDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4.C5H10O2/c1-23(2,3)30-22(28)26-13-11-17(12-14-26)9-10-20-24-15-19(21(27)25-20)29-16-18-7-5-4-6-8-18;1-5(2,3)7-4-6/h4-8,15,17H,9-14,16H2,1-3H3,(H,24,25,27);4H,1-3H3.
What are the key properties of tert-butyl formate;tert-butyl 4-[2-(6-oxo-5-phenylmethoxy-1H-pyrimidin-2-yl)ethyl]piperidine-1-carboxylate?
tert-butyl formate;tert-butyl 4-[2-(6-oxo-5-phenylmethoxy-1H-pyrimidin-2-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 515.65 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;tert-butyl 4-[2-(6-oxo-5-phenylmethoxy-1H-pyrimidin-2-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 174627883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).