[2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone

C12H16ClNO2 — CID 63395106

IUPAC[2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1CCCCC1CCl
InChIInChI=1S/C12H16ClNO2/c1-9-5-7-16-11(9)12(15)14-6-3-2-4-10(14)8-13/h5,7,10H,2-4,6,8H2,1H3
InChIKeyVXSNQLMDVPJBQO-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.82
Rot. Bonds2

About [2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone

[2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone (PubChem CID 63395106) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is [2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
PubChem CID63395106
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name[2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1CCCCC1CCl
InChIInChI=1S/C12H16ClNO2/c1-9-5-7-16-11(9)12(15)14-6-3-2-4-10(14)8-13/h5,7,10H,2-4,6,8H2,1H3
InChIKeyVXSNQLMDVPJBQO-UHFFFAOYSA-N
XLogP2.82
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-(hydroxymethyl)azepan-1-yl]-(3-methylfuran-2-yl)methanone
CID 116636174
N-[[(2S)-1-(3-methylfuran-2-carbonyl)piperidin-2-yl]methyl]methanesulfonamide
CID 97073184
[2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone
CID 116639120
1-(3-methylfuran-2-carbonyl)piperidine-2-carboxylic acid
CID 3150890
[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 129372840
ethyl 1-(3-methylfuran-2-carbonyl)piperidine-2-carboxylate
CID 78915855
[2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 116639245
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 95357633
[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830458
(3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639169
[2-(chloromethyl)pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 63394223
[2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691011

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone?
The IUPAC name of [2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone (CID 63395106) is [2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone.
What is the SMILES notation for [2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone?
The canonical SMILES for [2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone is Cc1ccoc1C(=O)N1CCCCC1CCl.
What is the InChIKey of [2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone?
The InChIKey is VXSNQLMDVPJBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-9-5-7-16-11(9)12(15)14-6-3-2-4-10(14)8-13/h5,7,10H,2-4,6,8H2,1H3.
What are the key properties of [2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone?
[2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone has a molecular weight of 241.72 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone is sourced from PubChem (CID 63395106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).