1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid

C15H18F2N2O5 — CID 122125433

IUPAC1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2cc([N+](=O)[O-])ccc2OC(F)F)C1
InChIInChI=1S/C15H18F2N2O5/c1-9-4-11(14(20)21)8-18(6-9)7-10-5-12(19(22)23)2-3-13(10)24-15(16)17/h2-3,5,9,11,15H,4,6-8H2,1H3,(H,20,21)
InChIKeyUYIDRYMNXBNRHA-UHFFFAOYSA-N
MW344.31 g/mol
LogP2.74
Rot. Bonds6

About 1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid

1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122125433) has the molecular formula C15H18F2N2O5 and a molecular weight of 344.31 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122125433
Molecular FormulaC15H18F2N2O5
Molecular Weight344.31 g/mol
Exact Mass344.12
IUPAC Name1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2cc([N+](=O)[O-])ccc2OC(F)F)C1
InChIInChI=1S/C15H18F2N2O5/c1-9-4-11(14(20)21)8-18(6-9)7-10-5-12(19(22)23)2-3-13(10)24-15(16)17/h2-3,5,9,11,15H,4,6-8H2,1H3,(H,20,21)
InChIKeyUYIDRYMNXBNRHA-UHFFFAOYSA-N
XLogP2.74
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121261
1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121437
1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904322
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904561
(3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954180
1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid
CID 66221796
1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120967839
2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene
CID 43472992
1-[(4-methoxynaphthalen-1-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125443
methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730564
methyl 2-amino-3-[2-(difluoromethoxy)-5-nitrophenyl]propanoate
CID 170883403
5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105473

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid (CID 122125433) is 1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(Cc2cc([N+](=O)[O-])ccc2OC(F)F)C1.
What is the InChIKey of 1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is UYIDRYMNXBNRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O5/c1-9-4-11(14(20)21)8-18(6-9)7-10-5-12(19(22)23)2-3-13(10)24-15(16)17/h2-3,5,9,11,15H,4,6-8H2,1H3,(H,20,21).
What are the key properties of 1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid?
1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 344.31 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122125433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).