methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate

C16H23NO3 — CID 64507724

IUPACmethyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate
SMILESCOC(=O)C(NC(C)C)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H23NO3/c1-10(2)17-13(15(18)19-5)12-8-6-7-11-9-16(3,4)20-14(11)12/h6-8,10,13,17H,9H2,1-5H3
InChIKeyRMFJRIKOKPJWPA-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.61
Rot. Bonds4

About methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate

methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate (PubChem CID 64507724) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate
PubChem CID64507724
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate
SMILESCOC(=O)C(NC(C)C)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H23NO3/c1-10(2)17-13(15(18)19-5)12-8-6-7-11-9-16(3,4)20-14(11)12/h6-8,10,13,17H,9H2,1-5H3
InChIKeyRMFJRIKOKPJWPA-UHFFFAOYSA-N
XLogP2.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate
CID 64512701
methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate
CID 94156900
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid
CID 117314266
2-(cyclopropylamino)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid
CID 64507723
methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate
CID 64507467
methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate
CID 64507244
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-propan-2-ylurea
CID 134105455
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-methoxy-4-methylpentan-1-ol
CID 103035139
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propan-2-ylamino)butan-1-ol
CID 64804395
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-ol
CID 64567200
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-ethoxyethanamine
CID 66073414
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-[formyl(methyl)amino]acetic acid
CID 64508159

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate?
The IUPAC name of methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate (CID 64507724) is methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate.
What is the SMILES notation for methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate?
The canonical SMILES for methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate is COC(=O)C(NC(C)C)c1cccc2c1OC(C)(C)C2.
What is the InChIKey of methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate?
The InChIKey is RMFJRIKOKPJWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10(2)17-13(15(18)19-5)12-8-6-7-11-9-16(3,4)20-14(11)12/h6-8,10,13,17H,9H2,1-5H3.
What are the key properties of methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate?
methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate has a molecular weight of 277.36 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate is sourced from PubChem (CID 64507724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).