methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3-methoxyphenyl)methylamino]acetate

C19H21NO4 — CID 124621483

IUPACmethyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3-methoxyphenyl)methylamino]acetate
SMILESCOC(=O)[C@@H](NCc1cccc(OC)c1)c1ccc2c(c1)CCO2
InChIInChI=1S/C19H21NO4/c1-22-16-5-3-4-13(10-16)12-20-18(19(21)23-2)15-6-7-17-14(11-15)8-9-24-17/h3-7,10-11,18,20H,8-9,12H2,1-2H3/t18-/m0/s1
InChIKeyNDKUAEANCXSVQS-SFHVURJKSA-N
MW327.38 g/mol
LogP2.63
Rot. Bonds6

About methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3-methoxyphenyl)methylamino]acetate

methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3-methoxyphenyl)methylamino]acetate (PubChem CID 124621483) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3-methoxyphenyl)methylamino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3-methoxyphenyl)methylamino]acetate
PubChem CID124621483
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3-methoxyphenyl)methylamino]acetate
SMILESCOC(=O)[C@@H](NCc1cccc(OC)c1)c1ccc2c(c1)CCO2
InChIInChI=1S/C19H21NO4/c1-22-16-5-3-4-13(10-16)12-20-18(19(21)23-2)15-6-7-17-14(11-15)8-9-24-17/h3-7,10-11,18,20H,8-9,12H2,1-2H3/t18-/m0/s1
InChIKeyNDKUAEANCXSVQS-SFHVURJKSA-N
XLogP2.63
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methylamino]acetate
CID 124888400
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(3-methoxyphenyl)acetamide
CID 110787098
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 60945047
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 17462318
methyl (2R)-2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 125143182
2-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methoxyethylamino)acetamide
CID 62541518
methyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 66190506
2-(benzylamino)-2-(3-methoxyphenyl)acetamide
CID 10849658
(E)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 22605662
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2,3-dihydroxypropanoate
CID 171864210
N-benzyl-1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 43757036
methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate
CID 24762008

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3-methoxyphenyl)methylamino]acetate?
The IUPAC name of methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3-methoxyphenyl)methylamino]acetate (CID 124621483) is methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3-methoxyphenyl)methylamino]acetate.
What is the SMILES notation for methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3-methoxyphenyl)methylamino]acetate?
The canonical SMILES for methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3-methoxyphenyl)methylamino]acetate is COC(=O)[C@@H](NCc1cccc(OC)c1)c1ccc2c(c1)CCO2.
What is the InChIKey of methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3-methoxyphenyl)methylamino]acetate?
The InChIKey is NDKUAEANCXSVQS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21NO4/c1-22-16-5-3-4-13(10-16)12-20-18(19(21)23-2)15-6-7-17-14(11-15)8-9-24-17/h3-7,10-11,18,20H,8-9,12H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3-methoxyphenyl)methylamino]acetate?
methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3-methoxyphenyl)methylamino]acetate has a molecular weight of 327.38 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3-methoxyphenyl)methylamino]acetate is sourced from PubChem (CID 124621483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).