1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid

C11H13N3O4 — CID 66290681

IUPAC1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESCOC(=O)c1nccc(N2CCCC2C(=O)O)n1
InChIInChI=1S/C11H13N3O4/c1-18-11(17)9-12-5-4-8(13-9)14-6-2-3-7(14)10(15)16/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyYCMJEMCVTPWNFH-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.32
Rot. Bonds3

About 1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid

1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 66290681) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID66290681
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESCOC(=O)c1nccc(N2CCCC2C(=O)O)n1
InChIInChI=1S/C11H13N3O4/c1-18-11(17)9-12-5-4-8(13-9)14-6-2-3-7(14)10(15)16/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyYCMJEMCVTPWNFH-UHFFFAOYSA-N
XLogP0.32
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(2-methoxycarbonylpyrrolidin-1-yl)pyrimidine-2-carboxylate
CID 66284729
1-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 66290680
1-(2-methoxycarbonylpyrimidin-4-yl)piperazine-2-carboxylic acid
CID 66284509
(2R)-1-(2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 94586856
(2S)-1-(2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 94586857
1-(6-methoxy-5-methoxycarbonyl-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 122058782
methyl 4-[2-(2-aminoethyl)piperidin-1-yl]pyrimidine-2-carboxylate
CID 66287123
1-[2-(dimethylamino)pyrimidin-4-yl]piperidine-2-carboxylic acid
CID 64831026
methyl 4-morpholin-4-ylpyrimidine-2-carboxylate
CID 150936080
(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 93274420
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]pyrimidine-2-carboxylate
CID 115307635
methyl (2S)-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 99857386

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid (CID 66290681) is 1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid is COC(=O)c1nccc(N2CCCC2C(=O)O)n1.
What is the InChIKey of 1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is YCMJEMCVTPWNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-18-11(17)9-12-5-4-8(13-9)14-6-2-3-7(14)10(15)16/h4-5,7H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66290681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).