ethyl (4R,5S)-6-oxo-2-piperidin-1-yl-4-propan-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate

C15H25N3O3 — CID 2037433

IUPACethyl (4R,5S)-6-oxo-2-piperidin-1-yl-4-propan-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCCCC2)=N[C@@H]1C(C)C
InChIInChI=1S/C15H25N3O3/c1-4-21-14(20)11-12(10(2)3)16-15(17-13(11)19)18-8-6-5-7-9-18/h10-12H,4-9H2,1-3H3,(H,16,17,19)/t11-,12+/m0/s1
InChIKeyQCAZAEYHWCNBBL-NWDGAFQWSA-N
MW295.38 g/mol
LogP1.16
Rot. Bonds3

About ethyl (4R,5S)-6-oxo-2-piperidin-1-yl-4-propan-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R,5S)-6-oxo-2-piperidin-1-yl-4-propan-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2037433) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl (4R,5S)-6-oxo-2-piperidin-1-yl-4-propan-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-6-oxo-2-piperidin-1-yl-4-propan-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2037433
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Nameethyl (4R,5S)-6-oxo-2-piperidin-1-yl-4-propan-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCCCC2)=N[C@@H]1C(C)C
InChIInChI=1S/C15H25N3O3/c1-4-21-14(20)11-12(10(2)3)16-15(17-13(11)19)18-8-6-5-7-9-18/h10-12H,4-9H2,1-3H3,(H,16,17,19)/t11-,12+/m0/s1
InChIKeyQCAZAEYHWCNBBL-NWDGAFQWSA-N
XLogP1.16
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (4R,5R)-4-(4-methylphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40975517
ethyl (4S,5R)-4-(4-methylphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40975519
ethyl (4R,5S)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455884
ethyl (4R,5R)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455883
ethyl (4R,5R)-4-(3,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455887
ethyl (4R,5R)-4-(4-nitrophenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455867
ethyl (4R,5R)-4-(2,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40899763
ethyl (4R,5S)-4-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40769218
ethyl (4R,5S)-4-(4-chlorophenyl)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 27825444
ethyl (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 42571724
ethyl (4R,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110393
ethyl (4S,5R)-2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 7354462

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-6-oxo-2-piperidin-1-yl-4-propan-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R,5S)-6-oxo-2-piperidin-1-yl-4-propan-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 2037433) is ethyl (4R,5S)-6-oxo-2-piperidin-1-yl-4-propan-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-6-oxo-2-piperidin-1-yl-4-propan-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R,5S)-6-oxo-2-piperidin-1-yl-4-propan-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(N2CCCCC2)=N[C@@H]1C(C)C.
What is the InChIKey of ethyl (4R,5S)-6-oxo-2-piperidin-1-yl-4-propan-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QCAZAEYHWCNBBL-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-4-21-14(20)11-12(10(2)3)16-15(17-13(11)19)18-8-6-5-7-9-18/h10-12H,4-9H2,1-3H3,(H,16,17,19)/t11-,12+/m0/s1.
What are the key properties of ethyl (4R,5S)-6-oxo-2-piperidin-1-yl-4-propan-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R,5S)-6-oxo-2-piperidin-1-yl-4-propan-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-6-oxo-2-piperidin-1-yl-4-propan-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2037433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).