methyl 2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate

C11H12ClN5O2 — CID 46899515

IUPACmethyl 2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1n1cnc2c(Cl)ncnc21
InChIInChI=1S/C11H12ClN5O2/c1-19-11(18)16-4-2-3-7(16)17-6-15-8-9(12)13-5-14-10(8)17/h5-7H,2-4H2,1H3
InChIKeyCFXRLTXPDCWTPS-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.84
Rot. Bonds1

About methyl 2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate

methyl 2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate (PubChem CID 46899515) has the molecular formula C11H12ClN5O2 and a molecular weight of 281.70 g/mol. Its IUPAC name is methyl 2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate
PubChem CID46899515
Molecular FormulaC11H12ClN5O2
Molecular Weight281.70 g/mol
Exact Mass281.07
IUPAC Namemethyl 2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1n1cnc2c(Cl)ncnc21
InChIInChI=1S/C11H12ClN5O2/c1-19-11(18)16-4-2-3-7(16)17-6-15-8-9(12)13-5-14-10(8)17/h5-7H,2-4H2,1H3
InChIKeyCFXRLTXPDCWTPS-UHFFFAOYSA-N
XLogP1.84
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate
CID 102262951
methyl (2R)-2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate
CID 102262952
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-methyloxolan-3-ol
CID 10706154
2-(6-chloropurin-9-yl)cyclopentan-1-one
CID 166437478
6-chloro-9-(3-methylcyclopentyl)purine
CID 171628994
[(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate
CID 91374069
9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine
CID 56676591
6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine
CID 150598800
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
[(3aR,4S,6R,6aS)-6-(6-chloropurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate
CID 11696044
1-(6-chloropurin-9-yl)ethanone
CID 14642058
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate (CID 46899515) is methyl 2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate is COC(=O)N1CCCC1n1cnc2c(Cl)ncnc21.
What is the InChIKey of methyl 2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate?
The InChIKey is CFXRLTXPDCWTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O2/c1-19-11(18)16-4-2-3-7(16)17-6-15-8-9(12)13-5-14-10(8)17/h5-7H,2-4H2,1H3.
What are the key properties of methyl 2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate?
methyl 2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate has a molecular weight of 281.70 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 46899515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).