(2S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid

C15H13N3O3 — CID 6546523

IUPAC(2S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1ncnc2c1oc1ccccc12
InChIInChI=1S/C15H13N3O3/c19-15(20)10-5-3-7-18(10)14-13-12(16-8-17-14)9-4-1-2-6-11(9)21-13/h1-2,4,6,8,10H,3,5,7H2,(H,19,20)/t10-/m0/s1
InChIKeyXLCGXYGEJFLVQY-JTQLQIEISA-N
MW283.29 g/mol
LogP2.43
Rot. Bonds2

About (2S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid

(2S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 6546523) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is (2S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID6546523
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name(2S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1ncnc2c1oc1ccccc12
InChIInChI=1S/C15H13N3O3/c19-15(20)10-5-3-7-18(10)14-13-12(16-8-17-14)9-4-1-2-6-11(9)21-13/h1-2,4,6,8,10H,3,5,7H2,(H,19,20)/t10-/m0/s1
InChIKeyXLCGXYGEJFLVQY-JTQLQIEISA-N
XLogP2.43
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 166124752
(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-cycloheptylpiperidine-3-carboxamide
CID 92884501
2-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperidin-4-yl]-2-fluoroacetamide
CID 126826467
1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326963
1-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 133285409
4-(4-pyrimidin-2-ylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 660262
2-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-N-cyclopropylacetamide
CID 34042276
ethyl 1-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride
CID 2952391
(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(1-benzylpiperidin-4-yl)piperidine-3-carboxamide
CID 51661850
(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 92897876
1-[4-[4-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 46393062
(2R)-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122051882

Frequently Asked Questions

What is the IUPAC name of (2S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid (CID 6546523) is (2S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1c1ncnc2c1oc1ccccc12.
What is the InChIKey of (2S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is XLCGXYGEJFLVQY-JTQLQIEISA-N. The full InChI is InChI=1S/C15H13N3O3/c19-15(20)10-5-3-7-18(10)14-13-12(16-8-17-14)9-4-1-2-6-11(9)21-13/h1-2,4,6,8,10H,3,5,7H2,(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
(2S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 6546523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).