1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid

C17H17ClN2O5 — CID 122040317

IUPAC1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C17H17ClN2O5/c18-14-9-11(20(23)24)4-6-13(14)16-7-5-12(25-16)10-19-8-2-1-3-15(19)17(21)22/h4-7,9,15H,1-3,8,10H2,(H,21,22)
InChIKeyDWCLPEZORDZHIZ-UHFFFAOYSA-N
MW364.79 g/mol
LogP3.95
Rot. Bonds5

About 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid

1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 122040317) has the molecular formula C17H17ClN2O5 and a molecular weight of 364.79 g/mol. Its IUPAC name is 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid
PubChem CID122040317
Molecular FormulaC17H17ClN2O5
Molecular Weight364.79 g/mol
Exact Mass364.08
IUPAC Name1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C17H17ClN2O5/c18-14-9-11(20(23)24)4-6-13(14)16-7-5-12(25-16)10-19-8-2-1-3-15(19)17(21)22/h4-7,9,15H,1-3,8,10H2,(H,21,22)
InChIKeyDWCLPEZORDZHIZ-UHFFFAOYSA-N
XLogP3.95
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 53.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid (CID 122040317) is 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is DWCLPEZORDZHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5/c18-14-9-11(20(23)24)4-6-13(14)16-7-5-12(25-16)10-19-8-2-1-3-15(19)17(21)22/h4-7,9,15H,1-3,8,10H2,(H,21,22).
What are the key properties of 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid?
1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 364.79 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 122040317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).