methyl (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate

C12H15N3O5 — CID 155378646

IUPACmethyl (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H15N3O5/c1-20-11(18)8-3-2-5-15(8)10(17)7-14-6-4-9(16)13-12(14)19/h4,6,8H,2-3,5,7H2,1H3,(H,13,16,19)/t8-/m0/s1
InChIKeySGRVVHUCZMBXQV-QMMMGPOBSA-N
MW281.27 g/mol
LogP-1.30
Rot. Bonds3

About methyl (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 155378646) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is methyl (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate
PubChem CID155378646
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Namemethyl (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H15N3O5/c1-20-11(18)8-3-2-5-15(8)10(17)7-14-6-4-9(16)13-12(14)19/h4,6,8H,2-3,5,7H2,1H3,(H,13,16,19)/t8-/m0/s1
InChIKeySGRVVHUCZMBXQV-QMMMGPOBSA-N
XLogP-1.30
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate (CID 155378646) is methyl (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)Cn1ccc(=O)[nH]c1=O.
What is the InChIKey of methyl (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is SGRVVHUCZMBXQV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-20-11(18)8-3-2-5-15(8)10(17)7-14-6-4-9(16)13-12(14)19/h4,6,8H,2-3,5,7H2,1H3,(H,13,16,19)/t8-/m0/s1.
What are the key properties of methyl (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 281.27 g/mol, XLogP of -1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 155378646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).