ethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate

C11H14ClN3O2 — CID 129499368

IUPACethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCN(c2ccnc(Cl)n2)C1
InChIInChI=1S/C11H14ClN3O2/c1-2-17-10(16)8-4-6-15(7-8)9-3-5-13-11(12)14-9/h3,5,8H,2,4,6-7H2,1H3/t8-/m0/s1
InChIKeyZQUQKPCJZNPHDI-QMMMGPOBSA-N
MW255.70 g/mol
LogP1.52
Rot. Bonds3

About ethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate

ethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate (PubChem CID 129499368) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is ethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate
PubChem CID129499368
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Nameethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCN(c2ccnc(Cl)n2)C1
InChIInChI=1S/C11H14ClN3O2/c1-2-17-10(16)8-4-6-15(7-8)9-3-5-13-11(12)14-9/h3,5,8H,2,4,6-7H2,1H3/t8-/m0/s1
InChIKeyZQUQKPCJZNPHDI-QMMMGPOBSA-N
XLogP1.52
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(5-chloro-6-methyl-2-pyridinyl)piperidine-4-carboxylate
CID 170716467
2-chloro-4-(4-chloropiperidin-1-yl)pyrimidine
CID 142745770
ethyl 1-(6-methyl-2-pyridinyl)piperidine-3-carboxylate
CID 62005482
(3S)-1-(2-chloropyrimidin-4-yl)pyrrolidin-3-amine
CID 71643947
ethyl 1-(4-amino-2-pyridinyl)piperidine-4-carboxylate
CID 68568819
2-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]acetamide
CID 62341695
ethyl 1-(3,4,5-trichlorophenyl)pyrrolidine-3-carboxylate
CID 67937102
ethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]propanoate
CID 59689550
1-(2-aminopyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 178108022
6-chloro-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-5-carboxylic acid;2,6-dichloroquinoline-5-carboxylic acid
CID 160563241
ethyl (3R)-1-[6-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidine-3-carboxylate
CID 99636618
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate (CID 129499368) is ethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CCN(c2ccnc(Cl)n2)C1.
What is the InChIKey of ethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate?
The InChIKey is ZQUQKPCJZNPHDI-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-2-17-10(16)8-4-6-15(7-8)9-3-5-13-11(12)14-9/h3,5,8H,2,4,6-7H2,1H3/t8-/m0/s1.
What are the key properties of ethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate?
ethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate has a molecular weight of 255.70 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 129499368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).