[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate

C17H15F2N3O5 — CID 7990112

IUPAC[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N)c1ccc(F)cc1F
InChIInChI=1S/C17H15F2N3O5/c1-9(12-4-2-10(18)6-14(12)19)21-16(23)8-27-17(24)13-7-11(22(25)26)3-5-15(13)20/h2-7,9H,8,20H2,1H3,(H,21,23)/t9-/m1/s1
InChIKeyIIGOOWYRQKEMGT-SECBINFHSA-N
MW379.32 g/mol
LogP2.49
Rot. Bonds6

About [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate

[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate (PubChem CID 7990112) 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] 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
PubChem CID7990112
Molecular FormulaC17H15F2N3O5
Molecular Weight379.32 g/mol
Exact Mass379.10
IUPAC Name[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N)c1ccc(F)cc1F
InChIInChI=1S/C17H15F2N3O5/c1-9(12-4-2-10(18)6-14(12)19)21-16(23)8-27-17(24)13-7-11(22(25)26)3-5-15(13)20/h2-7,9H,8,20H2,1H3,(H,21,23)/t9-/m1/s1
InChIKeyIIGOOWYRQKEMGT-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

[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781463
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132073
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624870
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484632
[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990130
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990288
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7486648
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339014
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339021
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7514907
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7477760
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968245

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The IUPAC name of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate (CID 7990112) is [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate.
What is the SMILES notation for [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The canonical SMILES for [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate is C[C@@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N)c1ccc(F)cc1F.
What is the InChIKey of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The InChIKey is IIGOOWYRQKEMGT-SECBINFHSA-N. The full InChI is InChI=1S/C17H15F2N3O5/c1-9(12-4-2-10(18)6-14(12)19)21-16(23)8-27-17(24)13-7-11(22(25)26)3-5-15(13)20/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] 2-amino-5-nitrobenzoate?
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-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] 2-amino-5-nitrobenzoate is sourced from PubChem (CID 7990112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).