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

C22H23NO5 — CID 8955060

IUPAC[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2C)oc2ccccc12
InChIInChI=1S/C22H23NO5/c1-13-9-10-18(14(2)11-13)23-21(24)15(3)27-22(25)20-17(12-26-4)16-7-5-6-8-19(16)28-20/h5-11,15H,12H2,1-4H3,(H,23,24)/t15-/m0/s1
InChIKeyPCVQMNCTMXDOES-HNNXBMFYSA-N
MW381.43 g/mol
LogP4.38
Rot. Bonds6

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

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 8955060) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID8955060
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2C)oc2ccccc12
InChIInChI=1S/C22H23NO5/c1-13-9-10-18(14(2)11-13)23-21(24)15(3)27-22(25)20-17(12-26-4)16-7-5-6-8-19(16)28-20/h5-11,15H,12H2,1-4H3,(H,23,24)/t15-/m0/s1
InChIKeyPCVQMNCTMXDOES-HNNXBMFYSA-N
XLogP4.38
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955034
[(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
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955001
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18091742
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955145
[(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
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 41000806
[1-(benzylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18078133
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550710
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18091738

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 8955060) is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2C)oc2ccccc12.
What is the InChIKey of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is PCVQMNCTMXDOES-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-13-9-10-18(14(2)11-13)23-21(24)15(3)27-22(25)20-17(12-26-4)16-7-5-6-8-19(16)28-20/h5-11,15H,12H2,1-4H3,(H,23,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8955060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).