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

C19H19N3O6 — CID 174240152

IUPAC(2S,4S)-1-[2-(2-ethoxy-2-oxoethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCOC(=O)Cc1nc(N2C[C@@H](O)C[C@H]2C(=O)O)c2oc3ccccc3c2n1
InChIInChI=1S/C19H19N3O6/c1-2-27-15(24)8-14-20-16-11-5-3-4-6-13(11)28-17(16)18(21-14)22-9-10(23)7-12(22)19(25)26/h3-6,10,12,23H,2,7-9H2,1H3,(H,25,26)/t10-,12-/m0/s1
InChIKeySRMMAONJWLJWAU-JQWIXIFHSA-N
MW385.38 g/mol
LogP1.51
Rot. Bonds5

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

(2S,4S)-1-[2-(2-ethoxy-2-oxoethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 174240152) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is (2S,4S)-1-[2-(2-ethoxy-2-oxoethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-(2-ethoxy-2-oxoethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID174240152
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name(2S,4S)-1-[2-(2-ethoxy-2-oxoethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCOC(=O)Cc1nc(N2C[C@@H](O)C[C@H]2C(=O)O)c2oc3ccccc3c2n1
InChIInChI=1S/C19H19N3O6/c1-2-27-15(24)8-14-20-16-11-5-3-4-6-13(11)28-17(16)18(21-14)22-9-10(23)7-12(22)19(25)26/h3-6,10,12,23H,2,7-9H2,1H3,(H,25,26)/t10-,12-/m0/s1
InChIKeySRMMAONJWLJWAU-JQWIXIFHSA-N
XLogP1.51
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,4S)-4-methoxy-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 163483766
4-[2-[4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]butanoic acid
CID 174302509
ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate
CID 11462091
(2S,4R)-4-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 169274183
(2S,4R)-4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 164879268
1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;hydrochloride
CID 52994844
(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]pyrrolidine-2-carboxylic acid
CID 164879286
ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 664715
(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-[4-(3-methylphenyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 170788204
(2S,4R)-4-[2-hydroxy-2-[4-(2-methyl-3-pyridinyl)anilino]ethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 174305238
(2S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 166124752
1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 54895616

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(2-ethoxy-2-oxoethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-(2-ethoxy-2-oxoethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 174240152) is (2S,4S)-1-[2-(2-ethoxy-2-oxoethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-(2-ethoxy-2-oxoethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-(2-ethoxy-2-oxoethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid is CCOC(=O)Cc1nc(N2C[C@@H](O)C[C@H]2C(=O)O)c2oc3ccccc3c2n1.
What is the InChIKey of (2S,4S)-1-[2-(2-ethoxy-2-oxoethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is SRMMAONJWLJWAU-JQWIXIFHSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-2-27-15(24)8-14-20-16-11-5-3-4-6-13(11)28-17(16)18(21-14)22-9-10(23)7-12(22)19(25)26/h3-6,10,12,23H,2,7-9H2,1H3,(H,25,26)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-1-[2-(2-ethoxy-2-oxoethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-(2-ethoxy-2-oxoethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 385.38 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-(2-ethoxy-2-oxoethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174240152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).