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

C18H20N2O5 — CID 122124427

IUPAC6-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C18H20N2O5/c1-12-6-7-13(18(21)22)10-19(12)11-14-8-9-17(25-14)15-4-2-3-5-16(15)20(23)24/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,21,22)
InChIKeySBGVHGKIFXIBSN-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.54
Rot. Bonds5

About 6-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid

6-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 122124427) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 6-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid
PubChem CID122124427
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name6-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C18H20N2O5/c1-12-6-7-13(18(21)22)10-19(12)11-14-8-9-17(25-14)15-4-2-3-5-16(15)20(23)24/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,21,22)
InChIKeySBGVHGKIFXIBSN-UHFFFAOYSA-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'}

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Related Compounds

1-[[5-(4-tert-butylphenyl)furan-2-yl]methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124471
ethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate
CID 2845409
(3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol
CID 7443091
(3aS,6aR)-2-[[5-(2-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045334
2-[(3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide
CID 97160295
2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide
CID 97160294
1-[(2-chlorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084082
N,1-dimethyl-N-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-4-amine
CID 782059
[5-(2-nitrophenyl)furan-2-yl]methanamine
CID 82114007
2-amino-3-[5-(2-nitrophenyl)furan-2-yl]propanoic acid
CID 170879545
(3R,6S)-6-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide
CID 95302032
5-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyridine-2,4-dione
CID 118944478

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid (CID 122124427) is 6-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1Cc1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 6-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is SBGVHGKIFXIBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-12-6-7-13(18(21)22)10-19(12)11-14-8-9-17(25-14)15-4-2-3-5-16(15)20(23)24/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,21,22).
What are the key properties of 6-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid?
6-methyl-1-[[5-(2-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 6-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122124427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).