4-[[2-fluoro-4-(2-methoxy-2-oxoethoxy)-5-nitrophenyl]methyl]piperidine-1-carboxylic acid

C16H19FN2O7 — CID 22326645

IUPAC4-[[2-fluoro-4-(2-methoxy-2-oxoethoxy)-5-nitrophenyl]methyl]piperidine-1-carboxylic acid
SMILESCOC(=O)COc1cc(F)c(CC2CCN(C(=O)O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19FN2O7/c1-25-15(20)9-26-14-8-12(17)11(7-13(14)19(23)24)6-10-2-4-18(5-3-10)16(21)22/h7-8,10H,2-6,9H2,1H3,(H,21,22)
InChIKeyUMBLDRHDORDKOH-UHFFFAOYSA-N
MW370.33 g/mol
LogP2.22
Rot. Bonds6

About 4-[[2-fluoro-4-(2-methoxy-2-oxoethoxy)-5-nitrophenyl]methyl]piperidine-1-carboxylic acid

4-[[2-fluoro-4-(2-methoxy-2-oxoethoxy)-5-nitrophenyl]methyl]piperidine-1-carboxylic acid (PubChem CID 22326645) has the molecular formula C16H19FN2O7 and a molecular weight of 370.33 g/mol. Its IUPAC name is 4-[[2-fluoro-4-(2-methoxy-2-oxoethoxy)-5-nitrophenyl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-fluoro-4-(2-methoxy-2-oxoethoxy)-5-nitrophenyl]methyl]piperidine-1-carboxylic acid
PubChem CID22326645
Molecular FormulaC16H19FN2O7
Molecular Weight370.33 g/mol
Exact Mass370.12
IUPAC Name4-[[2-fluoro-4-(2-methoxy-2-oxoethoxy)-5-nitrophenyl]methyl]piperidine-1-carboxylic acid
SMILESCOC(=O)COc1cc(F)c(CC2CCN(C(=O)O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19FN2O7/c1-25-15(20)9-26-14-8-12(17)11(7-13(14)19(23)24)6-10-2-4-18(5-3-10)16(21)22/h7-8,10H,2-6,9H2,1H3,(H,21,22)
InChIKeyUMBLDRHDORDKOH-UHFFFAOYSA-N
XLogP2.22
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 52.22
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

4-[[3-fluoro-4-(2-methoxy-2-oxoethoxy)-5-nitrophenyl]methyl]piperidine-1-carboxylic acid
CID 22326668
methyl 2-[5-fluoro-4-(hydroxymethyl)-2-nitrophenoxy]acetate
CID 176611679
methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120837640
methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]acetate
CID 126645382
methyl 2-[5-(morpholine-4-carbonyl)-2-nitrophenoxy]acetate
CID 22636380
methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120845922
methyl 2-[5-bromo-4-(difluoromethyl)-2-nitrophenoxy]acetate
CID 171809183
methyl 2-[(2-chloro-5-nitro-4-pyridinyl)oxy]acetate
CID 118278448
4-(5,6-difluoro-3-nitro-2-pyridinyl)piperidine-1-carboxylic acid
CID 67135803
4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid
CID 156749027
1-[4-[[4-(4-bromo-2,6-difluoroanilino)-6-nitroquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone
CID 69307447
1-cyclopropyloxy-4-ethyl-5-fluoro-2-nitrobenzene
CID 159333833

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-(2-methoxy-2-oxoethoxy)-5-nitrophenyl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[2-fluoro-4-(2-methoxy-2-oxoethoxy)-5-nitrophenyl]methyl]piperidine-1-carboxylic acid (CID 22326645) is 4-[[2-fluoro-4-(2-methoxy-2-oxoethoxy)-5-nitrophenyl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-fluoro-4-(2-methoxy-2-oxoethoxy)-5-nitrophenyl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[2-fluoro-4-(2-methoxy-2-oxoethoxy)-5-nitrophenyl]methyl]piperidine-1-carboxylic acid is COC(=O)COc1cc(F)c(CC2CCN(C(=O)O)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[2-fluoro-4-(2-methoxy-2-oxoethoxy)-5-nitrophenyl]methyl]piperidine-1-carboxylic acid?
The InChIKey is UMBLDRHDORDKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O7/c1-25-15(20)9-26-14-8-12(17)11(7-13(14)19(23)24)6-10-2-4-18(5-3-10)16(21)22/h7-8,10H,2-6,9H2,1H3,(H,21,22).
What are the key properties of 4-[[2-fluoro-4-(2-methoxy-2-oxoethoxy)-5-nitrophenyl]methyl]piperidine-1-carboxylic acid?
4-[[2-fluoro-4-(2-methoxy-2-oxoethoxy)-5-nitrophenyl]methyl]piperidine-1-carboxylic acid has a molecular weight of 370.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-(2-methoxy-2-oxoethoxy)-5-nitrophenyl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22326645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).