[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate

C17H17NO4 — CID 51980322

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C17H17NO4/c1-11(16(19)12-5-9-15(21-2)10-6-12)22-17(20)13-3-7-14(18)8-4-13/h3-11H,18H2,1-2H3/t11-/m0/s1
InChIKeySRFJZQDPQLYRGL-NSHDSACASA-N
MW299.33 g/mol
LogP2.71
Rot. Bonds5

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate (PubChem CID 51980322) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
PubChem CID51980322
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C17H17NO4/c1-11(16(19)12-5-9-15(21-2)10-6-12)22-17(20)13-3-7-14(18)8-4-13/h3-11H,18H2,1-2H3/t11-/m0/s1
InChIKeySRFJZQDPQLYRGL-NSHDSACASA-N
XLogP2.71
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777198
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980309
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 7540141
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8850321
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 47003938
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate
CID 168652091
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724269
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 40752744
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484933
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate
CID 8011111
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 42034197

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate (CID 51980322) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate is COc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate?
The InChIKey is SRFJZQDPQLYRGL-NSHDSACASA-N. The full InChI is InChI=1S/C17H17NO4/c1-11(16(19)12-5-9-15(21-2)10-6-12)22-17(20)13-3-7-14(18)8-4-13/h3-11H,18H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate has a molecular weight of 299.33 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate is sourced from PubChem (CID 51980322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).