methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate

C12H15NO4 — CID 171250582

IUPACmethyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
SMILESCOC(=O)C[C@@H](N)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H15NO4/c1-16-11(14)7-10(13)8-3-5-9(6-4-8)12(15)17-2/h3-6,10H,7,13H2,1-2H3/t10-/m1/s1
InChIKeyAKZQEHDBISISDT-SNVBAGLBSA-N
MW237.25 g/mol
LogP1.04
Rot. Bonds4

About methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate

methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate (PubChem CID 171250582) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
PubChem CID171250582
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
SMILESCOC(=O)C[C@@H](N)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H15NO4/c1-16-11(14)7-10(13)8-3-5-9(6-4-8)12(15)17-2/h3-6,10H,7,13H2,1-2H3/t10-/m1/s1
InChIKeyAKZQEHDBISISDT-SNVBAGLBSA-N
XLogP1.04
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride
CID 171232319
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate
CID 170894742
methyl (3R)-3-amino-3-[4-(methoxymethyl)phenyl]propanoate
CID 79013708
methyl (3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 29059481
methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
CID 171238940
methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464
methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate
CID 79018358
methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 42957249

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate?
The IUPAC name of methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate (CID 171250582) is methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate is COC(=O)C[C@@H](N)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate?
The InChIKey is AKZQEHDBISISDT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15NO4/c1-16-11(14)7-10(13)8-3-5-9(6-4-8)12(15)17-2/h3-6,10H,7,13H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate?
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate has a molecular weight of 237.25 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate is sourced from PubChem (CID 171250582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).