2-(4-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone

C19H21ClN2O2 — CID 110202841

IUPAC2-(4-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone
SMILESCOC[C@@H]1CN(C(=O)Cc2ccc(Cl)cc2)C[C@H]1c1ccncc1
InChIInChI=1S/C19H21ClN2O2/c1-24-13-16-11-22(12-18(16)15-6-8-21-9-7-15)19(23)10-14-2-4-17(20)5-3-14/h2-9,16,18H,10-13H2,1H3/t16-,18-/m0/s1
InChIKeyAIDCSPRSMFDXGE-WMZOPIPTSA-N
MW344.84 g/mol
LogP3.17
Rot. Bonds5

About 2-(4-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone

2-(4-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone (PubChem CID 110202841) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone
PubChem CID110202841
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name2-(4-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone
SMILESCOC[C@@H]1CN(C(=O)Cc2ccc(Cl)cc2)C[C@H]1c1ccncc1
InChIInChI=1S/C19H21ClN2O2/c1-24-13-16-11-22(12-18(16)15-6-8-21-9-7-15)19(23)10-14-2-4-17(20)5-3-14/h2-9,16,18H,10-13H2,1H3/t16-,18-/m0/s1
InChIKeyAIDCSPRSMFDXGE-WMZOPIPTSA-N
XLogP3.17
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone (CID 110202841) is 2-(4-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone is COC[C@@H]1CN(C(=O)Cc2ccc(Cl)cc2)C[C@H]1c1ccncc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone?
The InChIKey is AIDCSPRSMFDXGE-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c1-24-13-16-11-22(12-18(16)15-6-8-21-9-7-15)19(23)10-14-2-4-17(20)5-3-14/h2-9,16,18H,10-13H2,1H3/t16-,18-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone has a molecular weight of 344.84 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110202841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).