(3,6-dichloro-2-pyridinyl)-[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone

C14H18Cl2N2O3 — CID 96568387

IUPAC(3,6-dichloro-2-pyridinyl)-[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCCOC[C@H]1CCN(C(=O)c2nc(Cl)ccc2Cl)C1
InChIInChI=1S/C14H18Cl2N2O3/c1-20-6-7-21-9-10-4-5-18(8-10)14(19)13-11(15)2-3-12(16)17-13/h2-3,10H,4-9H2,1H3/t10-/m0/s1
InChIKeyLSZGONADUYINPR-JTQLQIEISA-N
MW333.22 g/mol
LogP2.51
Rot. Bonds6

About (3,6-dichloro-2-pyridinyl)-[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone

(3,6-dichloro-2-pyridinyl)-[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 96568387) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is (3,6-dichloro-2-pyridinyl)-[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,6-dichloro-2-pyridinyl)-[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID96568387
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Name(3,6-dichloro-2-pyridinyl)-[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCCOC[C@H]1CCN(C(=O)c2nc(Cl)ccc2Cl)C1
InChIInChI=1S/C14H18Cl2N2O3/c1-20-6-7-21-9-10-4-5-18(8-10)14(19)13-11(15)2-3-12(16)17-13/h2-3,10H,4-9H2,1H3/t10-/m0/s1
InChIKeyLSZGONADUYINPR-JTQLQIEISA-N
XLogP2.51
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3,6-dichloro-2-pyridinyl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
CID 71993989
(3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
CID 96568375
(3,6-dichloro-2-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103723510
(3,6-dichloro-2-pyridinyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62941925
(3,6-dichloro-2-pyridinyl)-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 3856154
(3,6-dichloro-2-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 43179258
[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 95782192
(3,6-dichloro-2-pyridinyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 103677851
(6-amino-3-chloro-2-pyridinyl)-(4-ethylpiperidin-1-yl)methanone
CID 55041866
4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111746507
(4-bromo-1-methylpyrrol-2-yl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
CID 71994005
N-[2-(2-chlorophenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748308

Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-2-pyridinyl)-[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3,6-dichloro-2-pyridinyl)-[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone (CID 96568387) is (3,6-dichloro-2-pyridinyl)-[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,6-dichloro-2-pyridinyl)-[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,6-dichloro-2-pyridinyl)-[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone is COCCOC[C@H]1CCN(C(=O)c2nc(Cl)ccc2Cl)C1.
What is the InChIKey of (3,6-dichloro-2-pyridinyl)-[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LSZGONADUYINPR-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c1-20-6-7-21-9-10-4-5-18(8-10)14(19)13-11(15)2-3-12(16)17-13/h2-3,10H,4-9H2,1H3/t10-/m0/s1.
What are the key properties of (3,6-dichloro-2-pyridinyl)-[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone?
(3,6-dichloro-2-pyridinyl)-[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 333.22 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-2-pyridinyl)-[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 96568387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).