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

C17H17N3O4 — CID 163483766

IUPAC(2S,4S)-4-methoxy-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESCO[C@H]1C[C@@H](C(=O)O)N(c2nc(C)nc3c2oc2ccccc23)C1
InChIInChI=1S/C17H17N3O4/c1-9-18-14-11-5-3-4-6-13(11)24-15(14)16(19-9)20-8-10(23-2)7-12(20)17(21)22/h3-6,10,12H,7-8H2,1-2H3,(H,21,22)/t10-,12-/m0/s1
InChIKeyCGTXXQYWEXBBJC-JQWIXIFHSA-N
MW327.34 g/mol
LogP2.36
Rot. Bonds3

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

(2S,4S)-4-methoxy-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 163483766) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is (2S,4S)-4-methoxy-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-methoxy-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID163483766
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name(2S,4S)-4-methoxy-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESCO[C@H]1C[C@@H](C(=O)O)N(c2nc(C)nc3c2oc2ccccc23)C1
InChIInChI=1S/C17H17N3O4/c1-9-18-14-11-5-3-4-6-13(11)24-15(14)16(19-9)20-8-10(23-2)7-12(20)17(21)22/h3-6,10,12H,7-8H2,1-2H3,(H,21,22)/t10-,12-/m0/s1
InChIKeyCGTXXQYWEXBBJC-JQWIXIFHSA-N
XLogP2.36
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-methoxy-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-methoxy-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid (CID 163483766) is (2S,4S)-4-methoxy-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-methoxy-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-methoxy-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid is CO[C@H]1C[C@@H](C(=O)O)N(c2nc(C)nc3c2oc2ccccc23)C1.
What is the InChIKey of (2S,4S)-4-methoxy-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is CGTXXQYWEXBBJC-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-9-18-14-11-5-3-4-6-13(11)24-15(14)16(19-9)20-8-10(23-2)7-12(20)17(21)22/h3-6,10,12H,7-8H2,1-2H3,(H,21,22)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-4-methoxy-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-methoxy-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-methoxy-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163483766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).