methyl 5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylate

C11H11N5O3 — CID 168695495

IUPACmethyl 5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C11H11N5O3/c1-19-11(18)6-2-7(17)16(3-6)10-8-9(13-4-12-8)14-5-15-10/h4-6H,2-3H2,1H3,(H,12,13,14,15)
InChIKeyFJLBADSVNNWGIJ-UHFFFAOYSA-N
MW261.24 g/mol
LogP-0.12
Rot. Bonds2

About methyl 5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylate

methyl 5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylate (PubChem CID 168695495) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is methyl 5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylate
PubChem CID168695495
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC Namemethyl 5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C11H11N5O3/c1-19-11(18)6-2-7(17)16(3-6)10-8-9(13-4-12-8)14-5-15-10/h4-6H,2-3H2,1H3,(H,12,13,14,15)
InChIKeyFJLBADSVNNWGIJ-UHFFFAOYSA-N
XLogP-0.12
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylic acid
CID 168692424
methyl 1-(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695056
4-(aminomethyl)-1-(7H-purin-6-yl)pyrrolidin-2-one
CID 168661465
methyl 1-(5-aminopyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695356
[5-oxo-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanesulfonamide
CID 168683385
methyl 1-(6-bromoquinazolin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695059
1-(2-chloro-7H-purin-6-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692060
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 5-oxo-1-pyridin-4-ylpyrrolidine-3-carboxylate
CID 168695333
methyl 1-(2,5-dichloropyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168694945
methyl 1-(3-ethyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693214
methyl 1-(2-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693538

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylate (CID 168695495) is methyl 5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ncnc3nc[nH]c23)C1.
What is the InChIKey of methyl 5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylate?
The InChIKey is FJLBADSVNNWGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c1-19-11(18)6-2-7(17)16(3-6)10-8-9(13-4-12-8)14-5-15-10/h4-6H,2-3H2,1H3,(H,12,13,14,15).
What are the key properties of methyl 5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylate?
methyl 5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylate has a molecular weight of 261.24 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 168695495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).