methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-3-methylbutanoate

C16H23NO3 — CID 106700921

IUPACmethyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC1c2ccccc2OC1(C)C)C(C)C
InChIInChI=1S/C16H23NO3/c1-10(2)13(15(18)19-5)17-14-11-8-6-7-9-12(11)20-16(14,3)4/h6-10,13-14,17H,1-5H3/t13-,14?/m0/s1
InChIKeyFRZJNAMXAJIGTB-LSLKUGRBSA-N
MW277.36 g/mol
LogP2.69
Rot. Bonds4

About methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-3-methylbutanoate

methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-3-methylbutanoate (PubChem CID 106700921) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-3-methylbutanoate
PubChem CID106700921
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC1c2ccccc2OC1(C)C)C(C)C
InChIInChI=1S/C16H23NO3/c1-10(2)13(15(18)19-5)17-14-11-8-6-7-9-12(11)20-16(14,3)4/h6-10,13-14,17H,1-5H3/t13-,14?/m0/s1
InChIKeyFRZJNAMXAJIGTB-LSLKUGRBSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]propan-1-ol
CID 106700871
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methylpentanoic acid
CID 106701074
2,2-dimethyl-N-(4-methylpentan-2-yl)-3H-1-benzofuran-3-amine
CID 106700864
3-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methoxybutan-1-ol
CID 106157338
N-(2-methoxyethoxy)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701361
N-[1-(4-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700773
1-N-(2,2-dimethyl-3H-1-benzofuran-3-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 106700808
N-[1-(2-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700991
2,2-dimethyl-N-(4-methylhexan-2-yl)-3H-1-benzofuran-3-amine
CID 106701222
(2R)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-2-phenylethanol
CID 107862702
2,2-dimethyl-N-(1-pyridin-4-ylethyl)-3H-1-benzofuran-3-amine
CID 106700774
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-N-methylacetamide
CID 106700860

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-3-methylbutanoate (CID 106700921) is methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-3-methylbutanoate is COC(=O)[C@@H](NC1c2ccccc2OC1(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-3-methylbutanoate?
The InChIKey is FRZJNAMXAJIGTB-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10(2)13(15(18)19-5)17-14-11-8-6-7-9-12(11)20-16(14,3)4/h6-10,13-14,17H,1-5H3/t13-,14?/m0/s1.
What are the key properties of methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-3-methylbutanoate?
methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-3-methylbutanoate has a molecular weight of 277.36 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 106700921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).