4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid

C13H19NO3 — CID 55179307

IUPAC4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1ccc(CN2CCC(C)(C(=O)O)CC2)o1
InChIInChI=1S/C13H19NO3/c1-10-3-4-11(17-10)9-14-7-5-13(2,6-8-14)12(15)16/h3-4H,5-9H2,1-2H3,(H,15,16)
InChIKeyOLQVNMBLJGSUCF-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.27
Rot. Bonds3

About 4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid

4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 55179307) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid
PubChem CID55179307
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1ccc(CN2CCC(C)(C(=O)O)CC2)o1
InChIInChI=1S/C13H19NO3/c1-10-3-4-11(17-10)9-14-7-5-13(2,6-8-14)12(15)16/h3-4H,5-9H2,1-2H3,(H,15,16)
InChIKeyOLQVNMBLJGSUCF-UHFFFAOYSA-N
XLogP2.27
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-ethylfuran-2-yl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 65064757
[4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methanol
CID 104695286
(3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 134714158
3-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]propanoic acid
CID 62218058
(2S)-N,N-dimethyl-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane-2-carboxamide
CID 97383763
1-[(2,4-dimethylphenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 65065050
4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118745538
(1S)-2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one
CID 97415576
(5S)-2,9-bis[(5-methylfuran-2-yl)methyl]-2,9-diazaspiro[4.5]decane
CID 97482941
3-methoxy-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155855672
(4S)-2-methyl-8-[(5-methylfuran-2-yl)methyl]-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
CID 97415618
2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155833321

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid (CID 55179307) is 4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid is Cc1ccc(CN2CCC(C)(C(=O)O)CC2)o1.
What is the InChIKey of 4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is OLQVNMBLJGSUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10-3-4-11(17-10)9-14-7-5-13(2,6-8-14)12(15)16/h3-4H,5-9H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid?
4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 55179307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).