methyl 2-[(1S)-1-aminoethyl]-5-chloro-1-benzofuran-7-carboxylate

C12H12ClNO3 — CID 164866482

IUPACmethyl 2-[(1S)-1-aminoethyl]-5-chloro-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2cc([C@H](C)N)oc12
InChIInChI=1S/C12H12ClNO3/c1-6(14)10-4-7-3-8(13)5-9(11(7)17-10)12(15)16-2/h3-6H,14H2,1-2H3/t6-/m0/s1
InChIKeyYWFLDEYBRNQEPR-LURJTMIESA-N
MW253.69 g/mol
LogP2.89
Rot. Bonds2

About methyl 2-[(1S)-1-aminoethyl]-5-chloro-1-benzofuran-7-carboxylate

methyl 2-[(1S)-1-aminoethyl]-5-chloro-1-benzofuran-7-carboxylate (PubChem CID 164866482) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is methyl 2-[(1S)-1-aminoethyl]-5-chloro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-aminoethyl]-5-chloro-1-benzofuran-7-carboxylate
PubChem CID164866482
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Namemethyl 2-[(1S)-1-aminoethyl]-5-chloro-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2cc([C@H](C)N)oc12
InChIInChI=1S/C12H12ClNO3/c1-6(14)10-4-7-3-8(13)5-9(11(7)17-10)12(15)16-2/h3-6H,14H2,1-2H3/t6-/m0/s1
InChIKeyYWFLDEYBRNQEPR-LURJTMIESA-N
XLogP2.89
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-chloro-2-methyl-1-benzofuran-7-carboxylate
CID 15832151
methyl 5-chloro-2-(2,4-dichlorophenyl)-1-benzofuran-7-carboxylate
CID 59225569
methyl 2-[(1S)-1-aminoethyl]-3,5-dichloro-1-benzofuran-7-carboxylate;2,2,2-trifluoroacetic acid
CID 175764926
methyl 6,8-dichloro-2-oxochromene-3-carboxylate
CID 75527754
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
methyl 3,5-dichloro-2-(2-methylpropylamino)benzoate
CID 18803992
methyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate
CID 11701778
1-(5,7-dichloro-1-benzofuran-2-yl)-2-methylpropan-1-amine
CID 43149764
methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate
CID 131513499
dimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate
CID 10688963
methyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate
CID 159342041

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-aminoethyl]-5-chloro-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 2-[(1S)-1-aminoethyl]-5-chloro-1-benzofuran-7-carboxylate (CID 164866482) is methyl 2-[(1S)-1-aminoethyl]-5-chloro-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 2-[(1S)-1-aminoethyl]-5-chloro-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 2-[(1S)-1-aminoethyl]-5-chloro-1-benzofuran-7-carboxylate is COC(=O)c1cc(Cl)cc2cc([C@H](C)N)oc12.
What is the InChIKey of methyl 2-[(1S)-1-aminoethyl]-5-chloro-1-benzofuran-7-carboxylate?
The InChIKey is YWFLDEYBRNQEPR-LURJTMIESA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-6(14)10-4-7-3-8(13)5-9(11(7)17-10)12(15)16-2/h3-6H,14H2,1-2H3/t6-/m0/s1.
What are the key properties of methyl 2-[(1S)-1-aminoethyl]-5-chloro-1-benzofuran-7-carboxylate?
methyl 2-[(1S)-1-aminoethyl]-5-chloro-1-benzofuran-7-carboxylate has a molecular weight of 253.69 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-aminoethyl]-5-chloro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 164866482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).