methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate

C13H16FN3O4 — CID 104699761

IUPACmethyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCCC(N)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H16FN3O4/c1-21-13(18)9-5-11(12(17(19)20)6-10(9)14)16-4-2-3-8(15)7-16/h5-6,8H,2-4,7,15H2,1H3
InChIKeyYCCCLXMMXCNCNY-UHFFFAOYSA-N
MW297.29 g/mol
LogP1.45
Rot. Bonds3

About methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate

methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate (PubChem CID 104699761) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate
PubChem CID104699761
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Namemethyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCCC(N)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H16FN3O4/c1-21-13(18)9-5-11(12(17(19)20)6-10(9)14)16-4-2-3-8(15)7-16/h5-6,8H,2-4,7,15H2,1H3
InChIKeyYCCCLXMMXCNCNY-UHFFFAOYSA-N
XLogP1.45
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 51.45
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-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
(3R)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-amine
CID 107260557
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
1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine
CID 83007937
1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-amine
CID 66101647
methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate
CID 133388917
methyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate
CID 104700222
3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988740
(3R)-1-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 102985903
N-ethyl-1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidine-3-carboxamide
CID 133360505
N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 133360955

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate?
The IUPAC name of methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate (CID 104699761) is methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate.
What is the SMILES notation for methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate?
The canonical SMILES for methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate is COC(=O)c1cc(N2CCCC(N)C2)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate?
The InChIKey is YCCCLXMMXCNCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4/c1-21-13(18)9-5-11(12(17(19)20)6-10(9)14)16-4-2-3-8(15)7-16/h5-6,8H,2-4,7,15H2,1H3.
What are the key properties of methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate?
methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate has a molecular weight of 297.29 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate is sourced from PubChem (CID 104699761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).