methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate

C11H13NO4 — CID 171213776

IUPACmethyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
SMILESCOC(=O)c1cccc([C@H](N)C(=O)OC)c1
InChIInChI=1S/C11H13NO4/c1-15-10(13)8-5-3-4-7(6-8)9(12)11(14)16-2/h3-6,9H,12H2,1-2H3/t9-/m0/s1
InChIKeyJVYMFSLHSLQVCF-VIFPVBQESA-N
MW223.23 g/mol
LogP0.65
Rot. Bonds3

About methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate

methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate (PubChem CID 171213776) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
PubChem CID171213776
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namemethyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
SMILESCOC(=O)c1cccc([C@H](N)C(=O)OC)c1
InChIInChI=1S/C11H13NO4/c1-15-10(13)8-5-3-4-7(6-8)9(12)11(14)16-2/h3-6,9H,12H2,1-2H3/t9-/m0/s1
InChIKeyJVYMFSLHSLQVCF-VIFPVBQESA-N
XLogP0.65
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
methyl 2-amino-2-(3-propan-2-ylphenyl)acetate
CID 20824071
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate
CID 171250947
methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
CID 66511365
methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171244216
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171250948
methyl 3-[(1R)-1-aminoprop-2-enyl]benzoate
CID 55278477
methyl 3-[(1S)-1-aminoprop-2-enyl]benzoate
CID 171233362
methyl 3-(dibromomethyl)benzoate
CID 11174289
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate?
The IUPAC name of methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate (CID 171213776) is methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate.
What is the SMILES notation for methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate?
The canonical SMILES for methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate is COC(=O)c1cccc([C@H](N)C(=O)OC)c1.
What is the InChIKey of methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate?
The InChIKey is JVYMFSLHSLQVCF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13NO4/c1-15-10(13)8-5-3-4-7(6-8)9(12)11(14)16-2/h3-6,9H,12H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate?
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate has a molecular weight of 223.23 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate is sourced from PubChem (CID 171213776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).