(3R)-3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylamino]pentanoic acid

C15H21NO3 — CID 166264602

IUPAC(3R)-3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylamino]pentanoic acid
SMILESCC[C@H](CC(=O)O)NCc1ccc2c(c1)CC(C)O2
InChIInChI=1S/C15H21NO3/c1-3-13(8-15(17)18)16-9-11-4-5-14-12(7-11)6-10(2)19-14/h4-5,7,10,13,16H,3,6,8-9H2,1-2H3,(H,17,18)/t10?,13-/m1/s1
InChIKeyVTVWBABNNOJKNM-JLOHTSLTSA-N
MW263.34 g/mol
LogP2.35
Rot. Bonds6

About (3R)-3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylamino]pentanoic acid

(3R)-3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylamino]pentanoic acid (PubChem CID 166264602) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (3R)-3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylamino]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylamino]pentanoic acid
PubChem CID166264602
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(3R)-3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylamino]pentanoic acid
SMILESCC[C@H](CC(=O)O)NCc1ccc2c(c1)CC(C)O2
InChIInChI=1S/C15H21NO3/c1-3-13(8-15(17)18)16-9-11-4-5-14-12(7-11)6-10(2)19-14/h4-5,7,10,13,16H,3,6,8-9H2,1-2H3,(H,17,18)/t10?,13-/m1/s1
InChIKeyVTVWBABNNOJKNM-JLOHTSLTSA-N
XLogP2.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]hydroxylamine
CID 82600111
(2R)-2-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propane-1,2-diamine
CID 104868177
1-N-ethyl-1-N-methyl-2-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propane-1,2-diamine
CID 103109579
(2R)-2-amino-2-methyl-3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
CID 124930456
(4-ethylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297054
N-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 125440918
5-benzyl-2-methyl-2,3-dihydro-1-benzofuran
CID 173314899
2-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylamino]-N-pyrazin-2-ylacetamide
CID 95131389
2-(2,4-dichlorophenoxy)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]butanamide
CID 71229496
2-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-2-ol
CID 117203213
3-(ethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 115350135
3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 115350104

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylamino]pentanoic acid?
The IUPAC name of (3R)-3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylamino]pentanoic acid (CID 166264602) is (3R)-3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylamino]pentanoic acid.
What is the SMILES notation for (3R)-3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylamino]pentanoic acid?
The canonical SMILES for (3R)-3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylamino]pentanoic acid is CC[C@H](CC(=O)O)NCc1ccc2c(c1)CC(C)O2.
What is the InChIKey of (3R)-3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylamino]pentanoic acid?
The InChIKey is VTVWBABNNOJKNM-JLOHTSLTSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-13(8-15(17)18)16-9-11-4-5-14-12(7-11)6-10(2)19-14/h4-5,7,10,13,16H,3,6,8-9H2,1-2H3,(H,17,18)/t10?,13-/m1/s1.
What are the key properties of (3R)-3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylamino]pentanoic acid?
(3R)-3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylamino]pentanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylamino]pentanoic acid is sourced from PubChem (CID 166264602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).