2-[cyclopropyl(methyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid

C14H17NO3 — CID 116857496

IUPAC2-[cyclopropyl(methyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
SMILESCN(C1CC1)C(C(=O)O)c1ccc2c(c1)CCO2
InChIInChI=1S/C14H17NO3/c1-15(11-3-4-11)13(14(16)17)10-2-5-12-9(8-10)6-7-18-12/h2,5,8,11,13H,3-4,6-7H2,1H3,(H,16,17)
InChIKeyJWJOCDWGBPXXQZ-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.84
Rot. Bonds4

About 2-[cyclopropyl(methyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid

2-[cyclopropyl(methyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid (PubChem CID 116857496) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[cyclopropyl(methyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl(methyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
PubChem CID116857496
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[cyclopropyl(methyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
SMILESCN(C1CC1)C(C(=O)O)c1ccc2c(c1)CCO2
InChIInChI=1S/C14H17NO3/c1-15(11-3-4-11)13(14(16)17)10-2-5-12-9(8-10)6-7-18-12/h2,5,8,11,13H,3-4,6-7H2,1H3,(H,16,17)
InChIKeyJWJOCDWGBPXXQZ-UHFFFAOYSA-N
XLogP1.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[acetyl(ethyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 63702713
2-[cyclopropyl(methyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid
CID 112514944
3-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908097
(2S)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 66510589
(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 93297974
2-acetyloxy-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 23335826
2-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-hydroxybutan-2-yloxy)acetic acid
CID 103377869
2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetamide
CID 62225836
3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-N',N'-dimethylpropanehydrazide
CID 116850062
1-(2,3-dihydro-1-benzofuran-5-yl)-1-methoxy-N,N-dimethylmethanamine
CID 116914533
2,3-dihydro-1-benzofuran-5-yl-(3,5-dimethylphenyl)methanol
CID 61099414
2,3-dihydro-1-benzofuran-5-yl(piperidin-4-yl)methanol
CID 43146493

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(methyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid?
The IUPAC name of 2-[cyclopropyl(methyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid (CID 116857496) is 2-[cyclopropyl(methyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid.
What is the SMILES notation for 2-[cyclopropyl(methyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid?
The canonical SMILES for 2-[cyclopropyl(methyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid is CN(C1CC1)C(C(=O)O)c1ccc2c(c1)CCO2.
What is the InChIKey of 2-[cyclopropyl(methyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid?
The InChIKey is JWJOCDWGBPXXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-15(11-3-4-11)13(14(16)17)10-2-5-12-9(8-10)6-7-18-12/h2,5,8,11,13H,3-4,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[cyclopropyl(methyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid?
2-[cyclopropyl(methyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid has a molecular weight of 247.29 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(methyl)amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid is sourced from PubChem (CID 116857496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).