[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate

C20H21ClFNO3 — CID 7825965

IUPAC[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C20H21ClFNO3/c1-4-12(2)15-7-5-6-8-18(15)23-19(24)13(3)26-20(25)16-10-9-14(22)11-17(16)21/h5-13H,4H2,1-3H3,(H,23,24)/t12-,13-/m1/s1
InChIKeyZHTRLFDZKKDQRB-CHWSQXEVSA-N
MW377.84 g/mol
LogP5.18
Rot. Bonds6

About [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate

[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate (PubChem CID 7825965) has the molecular formula C20H21ClFNO3 and a molecular weight of 377.84 g/mol. Its IUPAC name is [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
PubChem CID7825965
Molecular FormulaC20H21ClFNO3
Molecular Weight377.84 g/mol
Exact Mass377.12
IUPAC Name[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C20H21ClFNO3/c1-4-12(2)15-7-5-6-8-18(15)23-19(24)13(3)26-20(25)16-10-9-14(22)11-17(16)21/h5-13H,4H2,1-3H3,(H,23,24)/t12-,13-/m1/s1
InChIKeyZHTRLFDZKKDQRB-CHWSQXEVSA-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 [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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] 5-chloro-2-fluorobenzoate
CID 8620482
[(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] 3-fluorobenzoate
CID 8612372
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764233
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7859048
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606945
[(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] 4-chlorobenzoate
CID 7797302
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797305
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 16529440
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 7394962

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate (CID 7825965) is [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate is CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
The InChIKey is ZHTRLFDZKKDQRB-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H21ClFNO3/c1-4-12(2)15-7-5-6-8-18(15)23-19(24)13(3)26-20(25)16-10-9-14(22)11-17(16)21/h5-13H,4H2,1-3H3,(H,23,24)/t12-,13-/m1/s1.
What are the key properties of [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-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 [(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 7825965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).