[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate

C17H15F2N3O5 — CID 7781463

IUPAC[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1)c1ccc(F)cc1F
InChIInChI=1S/C17H15F2N3O5/c1-9(12-4-3-11(18)7-13(12)19)21-16(23)8-27-17(24)10-2-5-14(20)15(6-10)22(25)26/h2-7,9H,8,20H2,1H3,(H,21,23)/t9-/m1/s1
InChIKeyYCJUWLMLOKTNHI-SECBINFHSA-N
MW379.32 g/mol
LogP2.49
Rot. Bonds6

About [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 7781463) has the molecular formula C17H15F2N3O5 and a molecular weight of 379.32 g/mol. Its IUPAC name is [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID7781463
Molecular FormulaC17H15F2N3O5
Molecular Weight379.32 g/mol
Exact Mass379.10
IUPAC Name[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1)c1ccc(F)cc1F
InChIInChI=1S/C17H15F2N3O5/c1-9(12-4-3-11(18)7-13(12)19)21-16(23)8-27-17(24)10-2-5-14(20)15(6-10)22(25)26/h2-7,9H,8,20H2,1H3,(H,21,23)/t9-/m1/s1
InChIKeyYCJUWLMLOKTNHI-SECBINFHSA-N
XLogP2.49
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide
CID 27797309
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990112
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7477760
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-chlorobenzoate
CID 7484100
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7514907
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789937
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783737
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752881
N-[1-(2,4-difluorophenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 17425695
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 7503595
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 8661615
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838622

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 7781463) is [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate is C[C@@H](NC(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1)c1ccc(F)cc1F.
What is the InChIKey of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is YCJUWLMLOKTNHI-SECBINFHSA-N. The full InChI is InChI=1S/C17H15F2N3O5/c1-9(12-4-3-11(18)7-13(12)19)21-16(23)8-27-17(24)10-2-5-14(20)15(6-10)22(25)26/h2-7,9H,8,20H2,1H3,(H,21,23)/t9-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 379.32 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7781463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).