[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone

C13H17ClN2O2 — CID 114801254

IUPAC[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESCOc1ncccc1C(=O)N1CCC(CCCl)C1
InChIInChI=1S/C13H17ClN2O2/c1-18-12-11(3-2-7-15-12)13(17)16-8-5-10(9-16)4-6-14/h2-3,7,10H,4-6,8-9H2,1H3
InChIKeyFLWZLZBNGLGQKV-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.18
Rot. Bonds4

About [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone

[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone (PubChem CID 114801254) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
PubChem CID114801254
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESCOc1ncccc1C(=O)N1CCC(CCCl)C1
InChIInChI=1S/C13H17ClN2O2/c1-18-12-11(3-2-7-15-12)13(17)16-8-5-10(9-16)4-6-14/h2-3,7,10H,4-6,8-9H2,1H3
InChIKeyFLWZLZBNGLGQKV-UHFFFAOYSA-N
XLogP2.18
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 80660116
(4-amino-3-ethylpiperidin-1-yl)-(2-methoxy-3-pyridinyl)methanone
CID 81458525
3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95727206
(2-methoxy-3-pyridinyl)-(4-methylpiperidin-1-yl)methanone
CID 110849089
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 114960651
(2-methoxy-3-pyridinyl)-[4-(quinolin-4-ylmethyl)piperidin-1-yl]methanone
CID 110090461
(2-methoxy-3-pyridinyl)-[(3R)-3-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 124982563
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 114801108
3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 42101690
(2-methoxy-3-pyridinyl)-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 125000469
3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]-2-methoxypyridine
CID 114800698
[(2R)-2-ethylmorpholin-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 94023356

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone?
The IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone (CID 114801254) is [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone is COc1ncccc1C(=O)N1CCC(CCCl)C1.
What is the InChIKey of [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone?
The InChIKey is FLWZLZBNGLGQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-18-12-11(3-2-7-15-12)13(17)16-8-5-10(9-16)4-6-14/h2-3,7,10H,4-6,8-9H2,1H3.
What are the key properties of [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone?
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone has a molecular weight of 268.74 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 114801254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).