ethyl (3S)-1-[4-[2-(4-methylphenyl)-2-oxoethoxy]-6-(2-phenylethyl)pyrimidin-2-yl]piperidine-3-carboxylate

C29H33N3O4 — CID 985983

IUPACethyl (3S)-1-[4-[2-(4-methylphenyl)-2-oxoethoxy]-6-(2-phenylethyl)pyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2nc(CCc3ccccc3)cc(OCC(=O)c3ccc(C)cc3)n2)C1
InChIInChI=1S/C29H33N3O4/c1-3-35-28(34)24-10-7-17-32(19-24)29-30-25(16-13-22-8-5-4-6-9-22)18-27(31-29)36-20-26(33)23-14-11-21(2)12-15-23/h4-6,8-9,11-12,14-15,18,24H,3,7,10,13,16-17,19-20H2,1-2H3/t24-/m0/s1
InChIKeyCZRLDUQVOXPEOT-DEOSSOPVSA-N
MW487.60 g/mol
LogP4.61
Rot. Bonds10

About ethyl (3S)-1-[4-[2-(4-methylphenyl)-2-oxoethoxy]-6-(2-phenylethyl)pyrimidin-2-yl]piperidine-3-carboxylate

ethyl (3S)-1-[4-[2-(4-methylphenyl)-2-oxoethoxy]-6-(2-phenylethyl)pyrimidin-2-yl]piperidine-3-carboxylate (PubChem CID 985983) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is ethyl (3S)-1-[4-[2-(4-methylphenyl)-2-oxoethoxy]-6-(2-phenylethyl)pyrimidin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[4-[2-(4-methylphenyl)-2-oxoethoxy]-6-(2-phenylethyl)pyrimidin-2-yl]piperidine-3-carboxylate
PubChem CID985983
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Nameethyl (3S)-1-[4-[2-(4-methylphenyl)-2-oxoethoxy]-6-(2-phenylethyl)pyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2nc(CCc3ccccc3)cc(OCC(=O)c3ccc(C)cc3)n2)C1
InChIInChI=1S/C29H33N3O4/c1-3-35-28(34)24-10-7-17-32(19-24)29-30-25(16-13-22-8-5-4-6-9-22)18-27(31-29)36-20-26(33)23-14-11-21(2)12-15-23/h4-6,8-9,11-12,14-15,18,24H,3,7,10,13,16-17,19-20H2,1-2H3/t24-/m0/s1
InChIKeyCZRLDUQVOXPEOT-DEOSSOPVSA-N
XLogP4.61
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-1-[4-[2-(4-methylphenyl)-2-oxoethoxy]-6-(2-phenylethyl)pyrimidin-2-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-(4-carbamoyl-6-phenylpyrimidin-2-yl)piperidine-3-carboxylate
CID 58872663
ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
CID 103204945
ethyl 1-[2-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
CID 3229991
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
ethyl (3S)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate
CID 8547425
ethyl (3R)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate
CID 8547414
ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 50840655
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
CID 94083629
2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid
CID 82563127
ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate
CID 97451731
ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 6603291
ethyl 1-(6-methyl-2-pyridinyl)piperidine-3-carboxylate
CID 62005482

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[4-[2-(4-methylphenyl)-2-oxoethoxy]-6-(2-phenylethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[4-[2-(4-methylphenyl)-2-oxoethoxy]-6-(2-phenylethyl)pyrimidin-2-yl]piperidine-3-carboxylate (CID 985983) is ethyl (3S)-1-[4-[2-(4-methylphenyl)-2-oxoethoxy]-6-(2-phenylethyl)pyrimidin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[4-[2-(4-methylphenyl)-2-oxoethoxy]-6-(2-phenylethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[4-[2-(4-methylphenyl)-2-oxoethoxy]-6-(2-phenylethyl)pyrimidin-2-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2nc(CCc3ccccc3)cc(OCC(=O)c3ccc(C)cc3)n2)C1.
What is the InChIKey of ethyl (3S)-1-[4-[2-(4-methylphenyl)-2-oxoethoxy]-6-(2-phenylethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The InChIKey is CZRLDUQVOXPEOT-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-3-35-28(34)24-10-7-17-32(19-24)29-30-25(16-13-22-8-5-4-6-9-22)18-27(31-29)36-20-26(33)23-14-11-21(2)12-15-23/h4-6,8-9,11-12,14-15,18,24H,3,7,10,13,16-17,19-20H2,1-2H3/t24-/m0/s1.
What are the key properties of ethyl (3S)-1-[4-[2-(4-methylphenyl)-2-oxoethoxy]-6-(2-phenylethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[4-[2-(4-methylphenyl)-2-oxoethoxy]-6-(2-phenylethyl)pyrimidin-2-yl]piperidine-3-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[4-[2-(4-methylphenyl)-2-oxoethoxy]-6-(2-phenylethyl)pyrimidin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 985983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).