ethyl 3-[4-fluoro-5-[(1S)-2-methylcyclopropyl]-2-nitroanilino]-3-oxopropanoate

C15H17FN2O5 — CID 149183020

IUPACethyl 3-[4-fluoro-5-[(1S)-2-methylcyclopropyl]-2-nitroanilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc([C@H]2CC2C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17FN2O5/c1-3-23-15(20)7-14(19)17-12-5-10(9-4-8(9)2)11(16)6-13(12)18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,19)/t8?,9-/m0/s1
InChIKeyXBIDKCCKTOVXNR-GKAPJAKFSA-N
MW324.31 g/mol
LogP2.75
Rot. Bonds6

About ethyl 3-[4-fluoro-5-[(1S)-2-methylcyclopropyl]-2-nitroanilino]-3-oxopropanoate

ethyl 3-[4-fluoro-5-[(1S)-2-methylcyclopropyl]-2-nitroanilino]-3-oxopropanoate (PubChem CID 149183020) has the molecular formula C15H17FN2O5 and a molecular weight of 324.31 g/mol. Its IUPAC name is ethyl 3-[4-fluoro-5-[(1S)-2-methylcyclopropyl]-2-nitroanilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-fluoro-5-[(1S)-2-methylcyclopropyl]-2-nitroanilino]-3-oxopropanoate
PubChem CID149183020
Molecular FormulaC15H17FN2O5
Molecular Weight324.31 g/mol
Exact Mass324.11
IUPAC Nameethyl 3-[4-fluoro-5-[(1S)-2-methylcyclopropyl]-2-nitroanilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc([C@H]2CC2C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17FN2O5/c1-3-23-15(20)7-14(19)17-12-5-10(9-4-8(9)2)11(16)6-13(12)18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,19)/t8?,9-/m0/s1
InChIKeyXBIDKCCKTOVXNR-GKAPJAKFSA-N
XLogP2.75
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate
CID 58328051
ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8931566
2-chloro-N-(4,5-difluoro-2-nitrophenyl)acetamide
CID 83309276
ethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate
CID 103594331
N-(4-chloro-2-nitrophenyl)-2-ethoxyacetamide
CID 60719107
ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate
CID 110474181
N-(4,5-diethoxy-2-nitrophenyl)butanamide
CID 86912973
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
CID 7796981
ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
CID 43835354
ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate
CID 107260005
ethyl 3-(2-fluoro-6-nitrophenyl)-3-oxopropanoate
CID 162356660
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-fluoro-5-[(1S)-2-methylcyclopropyl]-2-nitroanilino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-fluoro-5-[(1S)-2-methylcyclopropyl]-2-nitroanilino]-3-oxopropanoate (CID 149183020) is ethyl 3-[4-fluoro-5-[(1S)-2-methylcyclopropyl]-2-nitroanilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-fluoro-5-[(1S)-2-methylcyclopropyl]-2-nitroanilino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-fluoro-5-[(1S)-2-methylcyclopropyl]-2-nitroanilino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1cc([C@H]2CC2C)c(F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[4-fluoro-5-[(1S)-2-methylcyclopropyl]-2-nitroanilino]-3-oxopropanoate?
The InChIKey is XBIDKCCKTOVXNR-GKAPJAKFSA-N. The full InChI is InChI=1S/C15H17FN2O5/c1-3-23-15(20)7-14(19)17-12-5-10(9-4-8(9)2)11(16)6-13(12)18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,19)/t8?,9-/m0/s1.
What are the key properties of ethyl 3-[4-fluoro-5-[(1S)-2-methylcyclopropyl]-2-nitroanilino]-3-oxopropanoate?
ethyl 3-[4-fluoro-5-[(1S)-2-methylcyclopropyl]-2-nitroanilino]-3-oxopropanoate has a molecular weight of 324.31 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-fluoro-5-[(1S)-2-methylcyclopropyl]-2-nitroanilino]-3-oxopropanoate is sourced from PubChem (CID 149183020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).