[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate

C20H21ClFNO3 — CID 7859048

IUPAC[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C20H21ClFNO3/c1-4-12(2)14-8-5-6-11-17(14)23-19(24)13(3)26-20(25)18-15(21)9-7-10-16(18)22/h5-13H,4H2,1-3H3,(H,23,24)/t12-,13-/m0/s1
InChIKeyPXGIBPZARPCIFA-STQMWFEESA-N
MW377.84 g/mol
LogP5.18
Rot. Bonds6

About [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate (PubChem CID 7859048) has the molecular formula C20H21ClFNO3 and a molecular weight of 377.84 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
PubChem CID7859048
Molecular FormulaC20H21ClFNO3
Molecular Weight377.84 g/mol
Exact Mass377.12
IUPAC Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C20H21ClFNO3/c1-4-12(2)14-8-5-6-11-17(14)23-19(24)13(3)26-20(25)18-15(21)9-7-10-16(18)22/h5-13H,4H2,1-3H3,(H,23,24)/t12-,13-/m0/s1
InChIKeyPXGIBPZARPCIFA-STQMWFEESA-N
XLogP5.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.84
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate with MolForge

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Related Compounds

[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820596
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620482
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797305
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797302
[(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
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825965
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7764025
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 2501072
[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] 5-chlorothiophene-2-carboxylate
CID 7146771
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526489

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate (CID 7859048) is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate is CC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1c(F)cccc1Cl.
What is the InChIKey of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The InChIKey is PXGIBPZARPCIFA-STQMWFEESA-N. The full InChI is InChI=1S/C20H21ClFNO3/c1-4-12(2)14-8-5-6-11-17(14)23-19(24)13(3)26-20(25)18-15(21)9-7-10-16(18)22/h5-13H,4H2,1-3H3,(H,23,24)/t12-,13-/m0/s1.
What are the key properties of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate has a molecular weight of 377.84 g/mol, XLogP of 5.18, 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] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 7859048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).