[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate

C20H22FNO3 — CID 8612372

IUPAC[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cccc(F)c1
InChIInChI=1S/C20H22FNO3/c1-4-13(2)17-10-5-6-11-18(17)22-19(23)14(3)25-20(24)15-8-7-9-16(21)12-15/h5-14H,4H2,1-3H3,(H,22,23)/t13-,14-/m0/s1
InChIKeyFTLQCIRLXJCNRF-KBPBESRZSA-N
MW343.40 g/mol
LogP4.52
Rot. Bonds6

About [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate (PubChem CID 8612372) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
PubChem CID8612372
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cccc(F)c1
InChIInChI=1S/C20H22FNO3/c1-4-13(2)17-10-5-6-11-18(17)22-19(23)14(3)25-20(24)15-8-7-9-16(21)12-15/h5-14H,4H2,1-3H3,(H,22,23)/t13-,14-/m0/s1
InChIKeyFTLQCIRLXJCNRF-KBPBESRZSA-N
XLogP4.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483610
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 55320047
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838877
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662703
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 46625852
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7764025
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991729
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476705
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476706
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825965
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7477826
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507772

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate?
The IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate (CID 8612372) is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate.
What is the SMILES notation for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate?
The canonical SMILES for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate is CC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cccc(F)c1.
What is the InChIKey of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate?
The InChIKey is FTLQCIRLXJCNRF-KBPBESRZSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-4-13(2)17-10-5-6-11-18(17)22-19(23)14(3)25-20(24)15-8-7-9-16(21)12-15/h5-14H,4H2,1-3H3,(H,22,23)/t13-,14-/m0/s1.
What are the key properties of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate?
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate has a molecular weight of 343.40 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate is sourced from PubChem (CID 8612372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).