[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C20H17F2NO5 — CID 8955145

IUPAC[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)oc2ccccc12
InChIInChI=1S/C20H17F2NO5/c1-11(19(24)23-12-7-8-15(21)16(22)9-12)27-20(25)18-14(10-26-2)13-5-3-4-6-17(13)28-18/h3-9,11H,10H2,1-2H3,(H,23,24)/t11-/m0/s1
InChIKeyBDOXCWDBOMGZHH-NSHDSACASA-N
MW389.35 g/mol
LogP4.04
Rot. Bonds6

About [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 8955145) has the molecular formula C20H17F2NO5 and a molecular weight of 389.35 g/mol. Its IUPAC name is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID8955145
Molecular FormulaC20H17F2NO5
Molecular Weight389.35 g/mol
Exact Mass389.11
IUPAC Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)oc2ccccc12
InChIInChI=1S/C20H17F2NO5/c1-11(19(24)23-12-7-8-15(21)16(22)9-12)27-20(25)18-14(10-26-2)13-5-3-4-6-17(13)28-18/h3-9,11H,10H2,1-2H3,(H,23,24)/t11-/m0/s1
InChIKeyBDOXCWDBOMGZHH-NSHDSACASA-N
XLogP4.04
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551442
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551445
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18091742
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551661
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955001
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 42971745
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955034
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7903996
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955060
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551286
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955163
[1-(benzylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18078133

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 8955145) is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)oc2ccccc12.
What is the InChIKey of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is BDOXCWDBOMGZHH-NSHDSACASA-N. The full InChI is InChI=1S/C20H17F2NO5/c1-11(19(24)23-12-7-8-15(21)16(22)9-12)27-20(25)18-14(10-26-2)13-5-3-4-6-17(13)28-18/h3-9,11H,10H2,1-2H3,(H,23,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 389.35 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8955145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).