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

C17H15ClFNO3 — CID 7504051

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
SMILESC[C@H](OC(=O)c1c(F)cccc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C17H15ClFNO3/c1-11(16(21)20-10-12-6-3-2-4-7-12)23-17(22)15-13(18)8-5-9-14(15)19/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyOQTNFBFJEBBNCE-NSHDSACASA-N
MW335.76 g/mol
LogP3.34
Rot. Bonds5

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

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate (PubChem CID 7504051) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
PubChem CID7504051
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
SMILESC[C@H](OC(=O)c1c(F)cccc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C17H15ClFNO3/c1-11(16(21)20-10-12-6-3-2-4-7-12)23-17(22)15-13(18)8-5-9-14(15)19/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyOQTNFBFJEBBNCE-NSHDSACASA-N
XLogP3.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-6-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

[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7504114
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820560
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820601
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820596
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 2501072
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786528
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820581
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7859048
(2R)-N-benzyl-2-(2,3-dichlorophenoxy)propanamide
CID 7542636
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958752
[1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 42915222
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625557

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate (CID 7504051) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate is C[C@H](OC(=O)c1c(F)cccc1Cl)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The InChIKey is OQTNFBFJEBBNCE-NSHDSACASA-N. The full InChI is InChI=1S/C17H15ClFNO3/c1-11(16(21)20-10-12-6-3-2-4-7-12)23-17(22)15-13(18)8-5-9-14(15)19/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate has a molecular weight of 335.76 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 7504051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).