[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate

C19H18FN3O5 — CID 8808704

IUPAC[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)OCC(=O)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C19H18FN3O5/c20-16-4-2-1-3-12(16)10-22(13-5-6-13)18(24)11-28-19(25)15-8-7-14(23(26)27)9-17(15)21/h1-4,7-9,13H,5-6,10-11,21H2
InChIKeyINONPTMRWIZMDN-UHFFFAOYSA-N
MW387.37 g/mol
LogP2.66
Rot. Bonds7

About [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate

[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate (PubChem CID 8808704) has the molecular formula C19H18FN3O5 and a molecular weight of 387.37 g/mol. Its IUPAC name is [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
PubChem CID8808704
Molecular FormulaC19H18FN3O5
Molecular Weight387.37 g/mol
Exact Mass387.12
IUPAC Name[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)OCC(=O)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C19H18FN3O5/c20-16-4-2-1-3-12(16)10-22(13-5-6-13)18(24)11-28-19(25)15-8-7-14(23(26)27)9-17(15)21/h1-4,7-9,13H,5-6,10-11,21H2
InChIKeyINONPTMRWIZMDN-UHFFFAOYSA-N
XLogP2.66
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
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-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103051
2-(2-chloro-4-nitrophenoxy)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]acetamide
CID 8587517
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 9406115
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927485
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 9490950
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 47009853
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 8577346
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide
CID 92514415
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 27316931
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate
CID 7149018
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148980
2-amino-N-cyclopropyl-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
CID 119272337

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate?
The IUPAC name of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate (CID 8808704) is [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate.
What is the SMILES notation for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate?
The canonical SMILES for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate is Nc1cc([N+](=O)[O-])ccc1C(=O)OCC(=O)N(Cc1ccccc1F)C1CC1.
What is the InChIKey of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate?
The InChIKey is INONPTMRWIZMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5/c20-16-4-2-1-3-12(16)10-22(13-5-6-13)18(24)11-28-19(25)15-8-7-14(23(26)27)9-17(15)21/h1-4,7-9,13H,5-6,10-11,21H2.
What are the key properties of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate?
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate has a molecular weight of 387.37 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate is sourced from PubChem (CID 8808704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).