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

C20H22ClNO3 — CID 7797305

IUPAC[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO3/c1-4-13(2)17-7-5-6-8-18(17)22-19(23)14(3)25-20(24)15-9-11-16(21)12-10-15/h5-14H,4H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyGTFUGAXNIVMMSK-UONOGXRCSA-N
MW359.85 g/mol
LogP5.04
Rot. Bonds6

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

[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate (PubChem CID 7797305) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
PubChem CID7797305
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO3/c1-4-13(2)17-7-5-6-8-18(17)22-19(23)14(3)25-20(24)15-9-11-16(21)12-10-15/h5-14H,4H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyGTFUGAXNIVMMSK-UONOGXRCSA-N
XLogP5.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.85
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797302
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7477826
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751744
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507772
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7209466
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7210480
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 7723232
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620482
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750336
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750340
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 4103293
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 46625852

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate?
The IUPAC name of [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate (CID 7797305) is [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate?
The canonical SMILES for [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate is CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate?
The InChIKey is GTFUGAXNIVMMSK-UONOGXRCSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-4-13(2)17-7-5-6-8-18(17)22-19(23)14(3)25-20(24)15-9-11-16(21)12-10-15/h5-14H,4H2,1-3H3,(H,22,23)/t13-,14+/m0/s1.
What are the key properties of [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate?
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate has a molecular weight of 359.85 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 7797305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).