[3-(2-chloroethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone

C12H16ClNO2 — CID 114801301

IUPAC[3-(2-chloroethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCC(CCCl)C2)o1
InChIInChI=1S/C12H16ClNO2/c1-9-2-3-11(16-9)12(15)14-7-5-10(8-14)4-6-13/h2-3,10H,4-8H2,1H3
InChIKeyUZVFYLMXKFEANA-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.68
Rot. Bonds3

About [3-(2-chloroethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone

[3-(2-chloroethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 114801301) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is [3-(2-chloroethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
PubChem CID114801301
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCC(CCCl)C2)o1
InChIInChI=1S/C12H16ClNO2/c1-9-2-3-11(16-9)12(15)14-7-5-10(8-14)4-6-13/h2-3,10H,4-8H2,1H3
InChIKeyUZVFYLMXKFEANA-UHFFFAOYSA-N
XLogP2.68
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.68
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

[3-(2-chloroethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 55186498
(5-methylfuran-2-yl)-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 97318596
2-[1-(5-methylfuran-2-carbonyl)piperidin-3-yl]acetic acid
CID 62689560
[3-(methylamino)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 81466961
[3-(bromomethyl)azetidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 130531455
(3-methoxypyrrolidin-1-yl)-(5-methylfuran-2-yl)methanone
CID 108730619
2-[1-(5-methylfuran-2-carbonyl)azetidin-3-yl]acetic acid
CID 64605801
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone
CID 114801176
(4-bromopiperidin-1-yl)-(5-methylfuran-2-yl)methanone
CID 80661568
(4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801097
[3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 114801057
1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone
CID 114801099

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone (CID 114801301) is [3-(2-chloroethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [3-(2-chloroethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [3-(2-chloroethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)N2CCC(CCCl)C2)o1.
What is the InChIKey of [3-(2-chloroethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is UZVFYLMXKFEANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-9-2-3-11(16-9)12(15)14-7-5-10(8-14)4-6-13/h2-3,10H,4-8H2,1H3.
What are the key properties of [3-(2-chloroethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone?
[3-(2-chloroethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 241.72 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 114801301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).