(7-fluoro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl) (2S)-pyrrolidine-2-carboxylate

C16H14FN3O3 — CID 154976763

IUPAC(7-fluoro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl) (2S)-pyrrolidine-2-carboxylate
SMILESCc1nc(OC(=O)[C@@H]2CCCN2)c2oc3cc(F)ccc3c2n1
InChIInChI=1S/C16H14FN3O3/c1-8-19-13-10-5-4-9(17)7-12(10)22-14(13)15(20-8)23-16(21)11-3-2-6-18-11/h4-5,7,11,18H,2-3,6H2,1H3/t11-/m0/s1
InChIKeyZOPXRYVYRJBUFN-NSHDSACASA-N
MW315.30 g/mol
LogP2.48
Rot. Bonds2

About (7-fluoro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl) (2S)-pyrrolidine-2-carboxylate

(7-fluoro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl) (2S)-pyrrolidine-2-carboxylate (PubChem CID 154976763) has the molecular formula C16H14FN3O3 and a molecular weight of 315.30 g/mol. Its IUPAC name is (7-fluoro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl) (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(7-fluoro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl) (2S)-pyrrolidine-2-carboxylate
PubChem CID154976763
Molecular FormulaC16H14FN3O3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Name(7-fluoro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl) (2S)-pyrrolidine-2-carboxylate
SMILESCc1nc(OC(=O)[C@@H]2CCCN2)c2oc3cc(F)ccc3c2n1
InChIInChI=1S/C16H14FN3O3/c1-8-19-13-10-5-4-9(17)7-12(10)22-14(13)15(20-8)23-16(21)11-3-2-6-18-11/h4-5,7,11,18H,2-3,6H2,1H3/t11-/m0/s1
InChIKeyZOPXRYVYRJBUFN-NSHDSACASA-N
XLogP2.48
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-pyridin-4-yl-[1]benzofuro[3,2-d]pyrimidin-4-yl) (2S)-pyrrolidine-2-carboxylate
CID 154976757
(4-methyl-2-oxochromen-7-yl) (2R)-pyrrolidine-2-carboxylate;hydrochloride
CID 52993282
(2-methylpyrimidin-4-yl) pyrrolidine-2-carboxylate
CID 175337994
(4-fluorophenyl)methyl (2S)-pyrrolidine-2-carboxylate
CID 94259086
(4-methylphenyl) pyrrolidine-2-carboxylate
CID 82112769
(2-chloro-5-fluorophenyl)-pyrrolidin-2-ylmethanone
CID 105396376
(7-methoxy-4-methyl-1-benzofuran-2-yl)-pyrrolidin-2-ylmethanone
CID 22734270
(5-bromo-1,3-benzoxazol-2-yl)-pyrrolidin-2-ylmethanone
CID 68741640
(2-ethoxy-5-fluorophenyl)-pyrrolidin-2-ylmethanone
CID 82551437
2-trimethylsilylethyl (2S)-pyrrolidine-2-carboxylate
CID 15338392
(2-methylphenyl)methyl pyrrolidine-2-carboxylate
CID 82114190
[(2R)-pyrrolidin-2-yl] (2R)-pyrrolidine-2-carboxylate
CID 162533154

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl) (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of (7-fluoro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl) (2S)-pyrrolidine-2-carboxylate (CID 154976763) is (7-fluoro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl) (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for (7-fluoro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl) (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for (7-fluoro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl) (2S)-pyrrolidine-2-carboxylate is Cc1nc(OC(=O)[C@@H]2CCCN2)c2oc3cc(F)ccc3c2n1.
What is the InChIKey of (7-fluoro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl) (2S)-pyrrolidine-2-carboxylate?
The InChIKey is ZOPXRYVYRJBUFN-NSHDSACASA-N. The full InChI is InChI=1S/C16H14FN3O3/c1-8-19-13-10-5-4-9(17)7-12(10)22-14(13)15(20-8)23-16(21)11-3-2-6-18-11/h4-5,7,11,18H,2-3,6H2,1H3/t11-/m0/s1.
What are the key properties of (7-fluoro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl) (2S)-pyrrolidine-2-carboxylate?
(7-fluoro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl) (2S)-pyrrolidine-2-carboxylate has a molecular weight of 315.30 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl) (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 154976763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).