methyl (2R)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylpentanoate

C18H27NO3 — CID 97261623

IUPACmethyl (2R)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylpentanoate
SMILESCCC[C@@](C)(NCc1cccc2c1OC(C)(C)C2)C(=O)OC
InChIInChI=1S/C18H27NO3/c1-6-10-18(4,16(20)21-5)19-12-14-9-7-8-13-11-17(2,3)22-15(13)14/h7-9,19H,6,10-12H2,1-5H3/t18-/m1/s1
InChIKeyICGMNILIYIGSHT-GOSISDBHSA-N
MW305.42 g/mol
LogP3.22
Rot. Bonds6

About methyl (2R)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylpentanoate

methyl (2R)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylpentanoate (PubChem CID 97261623) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is methyl (2R)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylpentanoate
PubChem CID97261623
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Namemethyl (2R)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylpentanoate
SMILESCCC[C@@](C)(NCc1cccc2c1OC(C)(C)C2)C(=O)OC
InChIInChI=1S/C18H27NO3/c1-6-10-18(4,16(20)21-5)19-12-14-9-7-8-13-11-17(2,3)22-15(13)14/h7-9,19H,6,10-12H2,1-5H3/t18-/m1/s1
InChIKeyICGMNILIYIGSHT-GOSISDBHSA-N
XLogP3.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylpentanoate?
The IUPAC name of methyl (2R)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylpentanoate (CID 97261623) is methyl (2R)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylpentanoate is CCC[C@@](C)(NCc1cccc2c1OC(C)(C)C2)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylpentanoate?
The InChIKey is ICGMNILIYIGSHT-GOSISDBHSA-N. The full InChI is InChI=1S/C18H27NO3/c1-6-10-18(4,16(20)21-5)19-12-14-9-7-8-13-11-17(2,3)22-15(13)14/h7-9,19H,6,10-12H2,1-5H3/t18-/m1/s1.
What are the key properties of methyl (2R)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylpentanoate?
methyl (2R)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylpentanoate has a molecular weight of 305.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylpentanoate is sourced from PubChem (CID 97261623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).