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

C20H21F2NO3 — CID 7764025

IUPAC[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc(F)cc1F
InChIInChI=1S/C20H21F2NO3/c1-4-12(2)15-7-5-6-8-18(15)23-19(24)13(3)26-20(25)16-10-9-14(21)11-17(16)22/h5-13H,4H2,1-3H3,(H,23,24)/t12-,13+/m0/s1
InChIKeySMARWCIYBYPRQK-QWHCGFSZSA-N
MW361.39 g/mol
LogP4.66
Rot. Bonds6

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

[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate (PubChem CID 7764025) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate
PubChem CID7764025
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc(F)cc1F
InChIInChI=1S/C20H21F2NO3/c1-4-12(2)15-7-5-6-8-18(15)23-19(24)13(3)26-20(25)16-10-9-14(21)11-17(16)22/h5-13H,4H2,1-3H3,(H,23,24)/t12-,13+/m0/s1
InChIKeySMARWCIYBYPRQK-QWHCGFSZSA-N
XLogP4.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(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] 5-chloro-2-fluorobenzoate
CID 8620482
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612372
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 7723232
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526489
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606945
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 46625852
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 7394962
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7891463
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7477826
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7419378
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7419381

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate?
The IUPAC name of [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate (CID 7764025) is [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate.
What is the SMILES notation for [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate?
The canonical SMILES for [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate is CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc(F)cc1F.
What is the InChIKey of [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate?
The InChIKey is SMARWCIYBYPRQK-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-4-12(2)15-7-5-6-8-18(15)23-19(24)13(3)26-20(25)16-10-9-14(21)11-17(16)22/h5-13H,4H2,1-3H3,(H,23,24)/t12-,13+/m0/s1.
What are the key properties of [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate?
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate has a molecular weight of 361.39 g/mol, XLogP of 4.66, 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] 2,4-difluorobenzoate is sourced from PubChem (CID 7764025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).