methyl 4-[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]oxybenzoate

C21H25NO4 — CID 7679093

IUPACmethyl 4-[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]oxybenzoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H25NO4/c1-5-14(2)18-8-6-7-9-19(18)22-20(23)15(3)26-17-12-10-16(11-13-17)21(24)25-4/h6-15H,5H2,1-4H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyRKKFBRAHLMXQJN-CABCVRRESA-N
MW355.43 g/mol
LogP4.39
Rot. Bonds7

About methyl 4-[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]oxybenzoate

methyl 4-[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]oxybenzoate (PubChem CID 7679093) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl 4-[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]oxybenzoate
PubChem CID7679093
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namemethyl 4-[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]oxybenzoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H25NO4/c1-5-14(2)18-8-6-7-9-19(18)22-20(23)15(3)26-17-12-10-16(11-13-17)21(24)25-4/h6-15H,5H2,1-4H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyRKKFBRAHLMXQJN-CABCVRRESA-N
XLogP4.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]oxybenzoate with MolForge

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Related Compounds

[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7210480
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751744
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(4-cyanophenoxy)propanamide
CID 7505965
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(4-cyanophenyl)phenoxy]propanamide
CID 7670734
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-cyanophenyl)phenoxy]propanamide
CID 7670740
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(3-chlorophenoxy)propanamide
CID 9497371
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7477826
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-3-methylphenoxy)propanamide
CID 7542731
2-(4-ethylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 17093767
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797302
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797305
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678741

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of methyl 4-[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]oxybenzoate (CID 7679093) is methyl 4-[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for methyl 4-[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]oxybenzoate is CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Oc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is RKKFBRAHLMXQJN-CABCVRRESA-N. The full InChI is InChI=1S/C21H25NO4/c1-5-14(2)18-8-6-7-9-19(18)22-20(23)15(3)26-17-12-10-16(11-13-17)21(24)25-4/h6-15H,5H2,1-4H3,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of methyl 4-[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]oxybenzoate?
methyl 4-[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 355.43 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 7679093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).