methyl 2-fluoro-5-nitro-4-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)benzoate

C16H18FN3O5 — CID 162517365

IUPACmethyl 2-fluoro-5-nitro-4-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCC3(CC2)CNC(=O)C3)cc1F
InChIInChI=1S/C16H18FN3O5/c1-25-15(22)10-6-13(20(23)24)12(7-11(10)17)19-4-2-16(3-5-19)8-14(21)18-9-16/h6-7H,2-5,8-9H2,1H3,(H,18,21)
InChIKeyWCEUJPOAEPDQTM-UHFFFAOYSA-N
MW351.33 g/mol
LogP1.63
Rot. Bonds3

About methyl 2-fluoro-5-nitro-4-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)benzoate

methyl 2-fluoro-5-nitro-4-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)benzoate (PubChem CID 162517365) has the molecular formula C16H18FN3O5 and a molecular weight of 351.33 g/mol. Its IUPAC name is methyl 2-fluoro-5-nitro-4-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-nitro-4-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)benzoate
PubChem CID162517365
Molecular FormulaC16H18FN3O5
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Namemethyl 2-fluoro-5-nitro-4-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCC3(CC2)CNC(=O)C3)cc1F
InChIInChI=1S/C16H18FN3O5/c1-25-15(22)10-6-13(20(23)24)12(7-11(10)17)19-4-2-16(3-5-19)8-14(21)18-9-16/h6-7H,2-5,8-9H2,1H3,(H,18,21)
InChIKeyWCEUJPOAEPDQTM-UHFFFAOYSA-N
XLogP1.63
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate
CID 104699818
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699761
methyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate
CID 170630233
methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate
CID 133394020
1-(4-chloro-5-fluoro-2-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115527
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 4-fluoro-2-formyl-5-nitrobenzoate
CID 171010714
methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate
CID 133394504

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-nitro-4-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)benzoate?
The IUPAC name of methyl 2-fluoro-5-nitro-4-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)benzoate (CID 162517365) is methyl 2-fluoro-5-nitro-4-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)benzoate.
What is the SMILES notation for methyl 2-fluoro-5-nitro-4-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)benzoate?
The canonical SMILES for methyl 2-fluoro-5-nitro-4-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)benzoate is COC(=O)c1cc([N+](=O)[O-])c(N2CCC3(CC2)CNC(=O)C3)cc1F.
What is the InChIKey of methyl 2-fluoro-5-nitro-4-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)benzoate?
The InChIKey is WCEUJPOAEPDQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O5/c1-25-15(22)10-6-13(20(23)24)12(7-11(10)17)19-4-2-16(3-5-19)8-14(21)18-9-16/h6-7H,2-5,8-9H2,1H3,(H,18,21).
What are the key properties of methyl 2-fluoro-5-nitro-4-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)benzoate?
methyl 2-fluoro-5-nitro-4-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)benzoate has a molecular weight of 351.33 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-nitro-4-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)benzoate is sourced from PubChem (CID 162517365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).