(2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid

C18H20N2O5 — CID 122124808

IUPAC(2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H20N2O5/c1-12-16(18(21)22)3-2-10-19(12)11-15-8-9-17(25-15)13-4-6-14(7-5-13)20(23)24/h4-9,12,16H,2-3,10-11H2,1H3,(H,21,22)/t12-,16-/m1/s1
InChIKeyRMRITDMAECDNRT-MLGOLLRUSA-N
MW344.37 g/mol
LogP3.54
Rot. Bonds5

About (2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 122124808) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid
PubChem CID122124808
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H20N2O5/c1-12-16(18(21)22)3-2-10-19(12)11-15-8-9-17(25-15)13-4-6-14(7-5-13)20(23)24/h4-9,12,16H,2-3,10-11H2,1H3,(H,21,22)/t12-,16-/m1/s1
InChIKeyRMRITDMAECDNRT-MLGOLLRUSA-N
XLogP3.54
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.54
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 (2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid (CID 122124808) is (2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of (2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is RMRITDMAECDNRT-MLGOLLRUSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-12-16(18(21)22)3-2-10-19(12)11-15-8-9-17(25-15)13-4-6-14(7-5-13)20(23)24/h4-9,12,16H,2-3,10-11H2,1H3,(H,21,22)/t12-,16-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122124808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).