methyl (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylate

C15H19N5O5 — CID 90682811

IUPACmethyl (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H19N5O5/c1-17-12-11(13(22)18(2)15(17)24)19(8-16-12)7-10(21)20-6-4-5-9(20)14(23)25-3/h8-9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyZXRVHDXFOMKFFJ-VIFPVBQESA-N
MW349.35 g/mol
LogP-1.40
Rot. Bonds3

About methyl (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 90682811) has the molecular formula C15H19N5O5 and a molecular weight of 349.35 g/mol. Its IUPAC name is methyl (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylate
PubChem CID90682811
Molecular FormulaC15H19N5O5
Molecular Weight349.35 g/mol
Exact Mass349.14
IUPAC Namemethyl (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H19N5O5/c1-17-12-11(13(22)18(2)15(17)24)19(8-16-12)7-10(21)20-6-4-5-9(20)14(23)25-3/h8-9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyZXRVHDXFOMKFFJ-VIFPVBQESA-N
XLogP-1.40
TPSA108.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

CID 4740
CID 4740
CID 4938
CID 4938
CID 69550
CID 69550
CID 65599
CID 65599
CID 847172
CID 847172
CID 3082496
CID 3082496
CID 248473
CID 248473
CID 3157420
CID 3157420
CID 23677981
CID 23677981
CID 22375
CID 22375
CID 655618
CID 655618
CID 718084
CID 718084

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylate (CID 90682811) is methyl (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of methyl (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is ZXRVHDXFOMKFFJ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19N5O5/c1-17-12-11(13(22)18(2)15(17)24)19(8-16-12)7-10(21)20-6-4-5-9(20)14(23)25-3/h8-9H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 349.35 g/mol, XLogP of -1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 90682811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).