1-(5-chlorofuran-2-carbonyl)-3-methylpiperidine-3-carboxylic acid

C12H14ClNO4 — CID 63133539

IUPAC1-(5-chlorofuran-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)c2ccc(Cl)o2)C1
InChIInChI=1S/C12H14ClNO4/c1-12(11(16)17)5-2-6-14(7-12)10(15)8-3-4-9(13)18-8/h3-4H,2,5-7H2,1H3,(H,16,17)
InChIKeyQFENEJYNFLRXDB-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.26
Rot. Bonds2

About 1-(5-chlorofuran-2-carbonyl)-3-methylpiperidine-3-carboxylic acid

1-(5-chlorofuran-2-carbonyl)-3-methylpiperidine-3-carboxylic acid (PubChem CID 63133539) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 1-(5-chlorofuran-2-carbonyl)-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chlorofuran-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
PubChem CID63133539
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name1-(5-chlorofuran-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)c2ccc(Cl)o2)C1
InChIInChI=1S/C12H14ClNO4/c1-12(11(16)17)5-2-6-14(7-12)10(15)8-3-4-9(13)18-8/h3-4H,2,5-7H2,1H3,(H,16,17)
InChIKeyQFENEJYNFLRXDB-UHFFFAOYSA-N
XLogP2.26
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
CID 63133883
3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid
CID 63133997
(5-chlorofuran-2-yl)-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)methanone
CID 103845819
1-(4-chlorobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55167027
1-[5-(2-chlorophenyl)furan-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256069
1-(furan-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63133574
(5-chlorofuran-2-yl)-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97150459
1-(4-hydroxybenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55166833
1-(6-chloropyridine-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63134102
1-(3-amino-4-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 107813100
1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 63133748
1-[5-(4-fluorophenyl)furan-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257310

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorofuran-2-carbonyl)-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(5-chlorofuran-2-carbonyl)-3-methylpiperidine-3-carboxylic acid (CID 63133539) is 1-(5-chlorofuran-2-carbonyl)-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-chlorofuran-2-carbonyl)-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(5-chlorofuran-2-carbonyl)-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)c2ccc(Cl)o2)C1.
What is the InChIKey of 1-(5-chlorofuran-2-carbonyl)-3-methylpiperidine-3-carboxylic acid?
The InChIKey is QFENEJYNFLRXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-12(11(16)17)5-2-6-14(7-12)10(15)8-3-4-9(13)18-8/h3-4H,2,5-7H2,1H3,(H,16,17).
What are the key properties of 1-(5-chlorofuran-2-carbonyl)-3-methylpiperidine-3-carboxylic acid?
1-(5-chlorofuran-2-carbonyl)-3-methylpiperidine-3-carboxylic acid has a molecular weight of 271.70 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorofuran-2-carbonyl)-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63133539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).