ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate

C12H15Cl2N3O2 — CID 135137910

IUPACethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2ncc(Cl)c(Cl)n2)C1
InChIInChI=1S/C12H15Cl2N3O2/c1-2-19-11(18)8-4-3-5-17(7-8)12-15-6-9(13)10(14)16-12/h6,8H,2-5,7H2,1H3/t8-/m1/s1
InChIKeyQGUBUIYSSHVQOD-MRVPVSSYSA-N
MW304.18 g/mol
LogP2.56
Rot. Bonds3

About ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate

ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate (PubChem CID 135137910) has the molecular formula C12H15Cl2N3O2 and a molecular weight of 304.18 g/mol. Its IUPAC name is ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate
PubChem CID135137910
Molecular FormulaC12H15Cl2N3O2
Molecular Weight304.18 g/mol
Exact Mass303.05
IUPAC Nameethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2ncc(Cl)c(Cl)n2)C1
InChIInChI=1S/C12H15Cl2N3O2/c1-2-19-11(18)8-4-3-5-17(7-8)12-15-6-9(13)10(14)16-12/h6,8H,2-5,7H2,1H3/t8-/m1/s1
InChIKeyQGUBUIYSSHVQOD-MRVPVSSYSA-N
XLogP2.56
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 142400989
ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 50840655
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743
ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate
CID 134007614
ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate
CID 97451731
ethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate
CID 25490906
ethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 175268525
ethyl 1-(6-amino-5-methyl-3-pyridinyl)piperidine-3-carboxylate
CID 83970370
ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
CID 103204945
ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate
CID 91654996
ethyl (3R)-1-[6-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidine-3-carboxylate
CID 99636618
ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
CID 92899200

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate (CID 135137910) is ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2ncc(Cl)c(Cl)n2)C1.
What is the InChIKey of ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate?
The InChIKey is QGUBUIYSSHVQOD-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O2/c1-2-19-11(18)8-4-3-5-17(7-8)12-15-6-9(13)10(14)16-12/h6,8H,2-5,7H2,1H3/t8-/m1/s1.
What are the key properties of ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate?
ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate has a molecular weight of 304.18 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate is sourced from PubChem (CID 135137910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).