tert-butyl 3-[1-(4-ethoxy-6-formylpyrimidin-2-yl)piperidin-4-yl]propanoate

C19H29N3O4 — CID 162046448

IUPACtert-butyl 3-[1-(4-ethoxy-6-formylpyrimidin-2-yl)piperidin-4-yl]propanoate
SMILESCCOc1cc(C=O)nc(N2CCC(CCC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C19H29N3O4/c1-5-25-16-12-15(13-23)20-18(21-16)22-10-8-14(9-11-22)6-7-17(24)26-19(2,3)4/h12-14H,5-11H2,1-4H3
InChIKeyWRVSLJLYZIMHTE-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.03
Rot. Bonds7

About tert-butyl 3-[1-(4-ethoxy-6-formylpyrimidin-2-yl)piperidin-4-yl]propanoate

tert-butyl 3-[1-(4-ethoxy-6-formylpyrimidin-2-yl)piperidin-4-yl]propanoate (PubChem CID 162046448) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl 3-[1-(4-ethoxy-6-formylpyrimidin-2-yl)piperidin-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[1-(4-ethoxy-6-formylpyrimidin-2-yl)piperidin-4-yl]propanoate
PubChem CID162046448
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nametert-butyl 3-[1-(4-ethoxy-6-formylpyrimidin-2-yl)piperidin-4-yl]propanoate
SMILESCCOc1cc(C=O)nc(N2CCC(CCC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C19H29N3O4/c1-5-25-16-12-15(13-23)20-18(21-16)22-10-8-14(9-11-22)6-7-17(24)26-19(2,3)4/h12-14H,5-11H2,1-4H3
InChIKeyWRVSLJLYZIMHTE-UHFFFAOYSA-N
XLogP3.03
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-ol
CID 3228712
tert-butyl 2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]acetate
CID 171697727
1-[1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-yl]-N-methylmethanamine
CID 112634859
methyl 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperidin-1-yl]-6-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxylate
CID 159143067
tert-butyl 3-(4-ethylcyclohexyl)propanoate
CID 58103664
tert-butyl 3-[1-(4-amino-3-methoxycyclohexa-1,5-dien-1-yl)piperidin-4-yl]propanoate
CID 147081374
tert-butyl 3-[4-(2-hydroxyethyl)piperidin-1-yl]propanoate
CID 70085519
methyl 6-methoxy-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-4-carboxylate
CID 67209275
tert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate
CID 158627414
2-[3-(chloromethyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine
CID 112635557
1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95308710
tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate
CID 161233827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(4-ethoxy-6-formylpyrimidin-2-yl)piperidin-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[1-(4-ethoxy-6-formylpyrimidin-2-yl)piperidin-4-yl]propanoate (CID 162046448) is tert-butyl 3-[1-(4-ethoxy-6-formylpyrimidin-2-yl)piperidin-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[1-(4-ethoxy-6-formylpyrimidin-2-yl)piperidin-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[1-(4-ethoxy-6-formylpyrimidin-2-yl)piperidin-4-yl]propanoate is CCOc1cc(C=O)nc(N2CCC(CCC(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 3-[1-(4-ethoxy-6-formylpyrimidin-2-yl)piperidin-4-yl]propanoate?
The InChIKey is WRVSLJLYZIMHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-5-25-16-12-15(13-23)20-18(21-16)22-10-8-14(9-11-22)6-7-17(24)26-19(2,3)4/h12-14H,5-11H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(4-ethoxy-6-formylpyrimidin-2-yl)piperidin-4-yl]propanoate?
tert-butyl 3-[1-(4-ethoxy-6-formylpyrimidin-2-yl)piperidin-4-yl]propanoate has a molecular weight of 363.46 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(4-ethoxy-6-formylpyrimidin-2-yl)piperidin-4-yl]propanoate is sourced from PubChem (CID 162046448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).