tert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate

C14H16ClF2NO3 — CID 80998906

IUPACtert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate
SMILESC[C@@H](NC(=O)c1cc(F)c(F)cc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C14H16ClF2NO3/c1-7(13(20)21-14(2,3)4)18-12(19)8-5-10(16)11(17)6-9(8)15/h5-7H,1-4H3,(H,18,19)/t7-/m1/s1
InChIKeyATAPXBBWBOCPIX-SSDOTTSWSA-N
MW319.74 g/mol
LogP3.08
Rot. Bonds3

About tert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate

tert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate (PubChem CID 80998906) has the molecular formula C14H16ClF2NO3 and a molecular weight of 319.74 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate
PubChem CID80998906
Molecular FormulaC14H16ClF2NO3
Molecular Weight319.74 g/mol
Exact Mass319.08
IUPAC Nametert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate
SMILESC[C@@H](NC(=O)c1cc(F)c(F)cc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C14H16ClF2NO3/c1-7(13(20)21-14(2,3)4)18-12(19)8-5-10(16)11(17)6-9(8)15/h5-7H,1-4H3,(H,18,19)/t7-/m1/s1
InChIKeyATAPXBBWBOCPIX-SSDOTTSWSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate 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

tert-butyl (2R)-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]propanoate
CID 80999862
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-chloro-4,5-difluorobenzamide
CID 75500408
tert-butyl (2R)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoate
CID 81435817
tert-butyl (2S)-2-[(4-chloro-6-methylpyridine-3-carbonyl)amino]propanoate
CID 103873980
tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate
CID 81003907
tert-butyl (2R)-2-[(2,3-dichlorobenzoyl)amino]propanoate
CID 81003606
tert-butyl (2R)-2-[(5-fluoro-2-methylbenzoyl)amino]propanoate
CID 81003388
tert-butyl (2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]propanoate
CID 107470506
2-chloro-4,5-difluoro-N-(1-methoxypropan-2-yl)benzamide
CID 51072684
N-[(2S)-1-amino-1-oxopropan-2-yl]-4-chloro-2,5-difluorobenzamide
CID 86785546
tert-butyl (2R)-2-[(3-fluoro-5-methylbenzoyl)amino]propanoate
CID 103774608
tert-butyl (2S)-2-[(2,5-dihydroxybenzoyl)amino]propanoate
CID 107725397

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate (CID 80998906) is tert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate is C[C@@H](NC(=O)c1cc(F)c(F)cc1Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate?
The InChIKey is ATAPXBBWBOCPIX-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H16ClF2NO3/c1-7(13(20)21-14(2,3)4)18-12(19)8-5-10(16)11(17)6-9(8)15/h5-7H,1-4H3,(H,18,19)/t7-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate?
tert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate has a molecular weight of 319.74 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate is sourced from PubChem (CID 80998906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).