N-[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]acetamide

C13H16N2O3 — CID 134523993

IUPACN-[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]acetamide
SMILESCC(=O)N[C@@H](CN)c1ccc2c(c1C)COC2=O
InChIInChI=1S/C13H16N2O3/c1-7-9(12(5-14)15-8(2)16)3-4-10-11(7)6-18-13(10)17/h3-4,12H,5-6,14H2,1-2H3,(H,15,16)/t12-/m0/s1
InChIKeyDDHAGWOEZFGRMY-LBPRGKRZSA-N
MW248.28 g/mol
LogP0.80
Rot. Bonds3

About N-[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]acetamide

N-[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]acetamide (PubChem CID 134523993) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N-[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]acetamide
PubChem CID134523993
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN-[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]acetamide
SMILESCC(=O)N[C@@H](CN)c1ccc2c(c1C)COC2=O
InChIInChI=1S/C13H16N2O3/c1-7-9(12(5-14)15-8(2)16)3-4-10-11(7)6-18-13(10)17/h3-4,12H,5-6,14H2,1-2H3,(H,15,16)/t12-/m0/s1
InChIKeyDDHAGWOEZFGRMY-LBPRGKRZSA-N
XLogP0.80
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl] N-methylcarbamate
CID 175547780
5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 124560268
[(2R)-2-(methanesulfonamido)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid
CID 134523826
[(2R)-2-(ethylsulfonylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid
CID 134523780
5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-(hydroxyamino)ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 118580014
1H-pyrazol-4-ylmethyl N-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamate
CID 134523730
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568728
5-[(1R)-2-[3-(aminomethyl)-3-methylpiperidin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 90409940
5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568694
5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
CID 142367482
5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 138528125
4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile
CID 122620206

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]acetamide?
The IUPAC name of N-[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]acetamide (CID 134523993) is N-[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]acetamide.
What is the SMILES notation for N-[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]acetamide?
The canonical SMILES for N-[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]acetamide is CC(=O)N[C@@H](CN)c1ccc2c(c1C)COC2=O.
What is the InChIKey of N-[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]acetamide?
The InChIKey is DDHAGWOEZFGRMY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-7-9(12(5-14)15-8(2)16)3-4-10-11(7)6-18-13(10)17/h3-4,12H,5-6,14H2,1-2H3,(H,15,16)/t12-/m0/s1.
What are the key properties of N-[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]acetamide?
N-[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]acetamide has a molecular weight of 248.28 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]acetamide is sourced from PubChem (CID 134523993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).