methyl (2S)-1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxylate

C10H12ClN3O2 — CID 102080310

IUPACmethyl (2S)-1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1cc(Cl)ncn1
InChIInChI=1S/C10H12ClN3O2/c1-16-10(15)7-3-2-4-14(7)9-5-8(11)12-6-13-9/h5-7H,2-4H2,1H3/t7-/m0/s1
InChIKeyWZBQBBZXLXNXFN-ZETCQYMHSA-N
MW241.68 g/mol
LogP1.27
Rot. Bonds2

About methyl (2S)-1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxylate

methyl (2S)-1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxylate (PubChem CID 102080310) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is methyl (2S)-1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxylate
PubChem CID102080310
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Namemethyl (2S)-1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1cc(Cl)ncn1
InChIInChI=1S/C10H12ClN3O2/c1-16-10(15)7-3-2-4-14(7)9-5-8(11)12-6-13-9/h5-7H,2-4H2,1H3/t7-/m0/s1
InChIKeyWZBQBBZXLXNXFN-ZETCQYMHSA-N
XLogP1.27
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxylate (CID 102080310) is methyl (2S)-1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1c1cc(Cl)ncn1.
What is the InChIKey of methyl (2S)-1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxylate?
The InChIKey is WZBQBBZXLXNXFN-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c1-16-10(15)7-3-2-4-14(7)9-5-8(11)12-6-13-9/h5-7H,2-4H2,1H3/t7-/m0/s1.
What are the key properties of methyl (2S)-1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxylate?
methyl (2S)-1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxylate has a molecular weight of 241.68 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 102080310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).