(2S)-2-(2,4-dichlorophenoxy)-1-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one

C19H20Cl2N2O3 — CID 99808429

IUPAC(2S)-2-(2,4-dichlorophenoxy)-1-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CC[C@H](OCc2ccncc2)C1
InChIInChI=1S/C19H20Cl2N2O3/c1-13(26-18-3-2-15(20)10-17(18)21)19(24)23-9-6-16(11-23)25-12-14-4-7-22-8-5-14/h2-5,7-8,10,13,16H,6,9,11-12H2,1H3/t13-,16-/m0/s1
InChIKeyNXNDNEONUZCRRL-BBRMVZONSA-N
MW395.29 g/mol
LogP3.97
Rot. Bonds6

About (2S)-2-(2,4-dichlorophenoxy)-1-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one

(2S)-2-(2,4-dichlorophenoxy)-1-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one (PubChem CID 99808429) has the molecular formula C19H20Cl2N2O3 and a molecular weight of 395.29 g/mol. Its IUPAC name is (2S)-2-(2,4-dichlorophenoxy)-1-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(2,4-dichlorophenoxy)-1-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one
PubChem CID99808429
Molecular FormulaC19H20Cl2N2O3
Molecular Weight395.29 g/mol
Exact Mass394.09
IUPAC Name(2S)-2-(2,4-dichlorophenoxy)-1-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CC[C@H](OCc2ccncc2)C1
InChIInChI=1S/C19H20Cl2N2O3/c1-13(26-18-3-2-15(20)10-17(18)21)19(24)23-9-6-16(11-23)25-12-14-4-7-22-8-5-14/h2-5,7-8,10,13,16H,6,9,11-12H2,1H3/t13-,16-/m0/s1
InChIKeyNXNDNEONUZCRRL-BBRMVZONSA-N
XLogP3.97
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(2,4-dichlorophenoxy)-1-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

2-(2,4-dichlorophenoxy)-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one
CID 86813082
2-(2,4-dichlorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66262423
2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370957
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 119662031
2-(2,4-dichlorophenoxy)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 4252748
2-(2,4-dichlorophenoxy)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]propan-1-one
CID 47018486
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 119517369
2-amino-3-methoxy-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120990016
2-(2,4-dichlorophenoxy)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 60559245
methyl 1-[2-(2,4-dichlorophenoxy)propanoyl]piperidine-3-carboxylate
CID 108731321
(2S)-2-(2,4-dichlorophenoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25405954
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 124611655

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-1-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-1-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one (CID 99808429) is (2S)-2-(2,4-dichlorophenoxy)-1-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(2,4-dichlorophenoxy)-1-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(2,4-dichlorophenoxy)-1-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CC[C@H](OCc2ccncc2)C1.
What is the InChIKey of (2S)-2-(2,4-dichlorophenoxy)-1-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one?
The InChIKey is NXNDNEONUZCRRL-BBRMVZONSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3/c1-13(26-18-3-2-15(20)10-17(18)21)19(24)23-9-6-16(11-23)25-12-14-4-7-22-8-5-14/h2-5,7-8,10,13,16H,6,9,11-12H2,1H3/t13-,16-/m0/s1.
What are the key properties of (2S)-2-(2,4-dichlorophenoxy)-1-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one?
(2S)-2-(2,4-dichlorophenoxy)-1-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one has a molecular weight of 395.29 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dichlorophenoxy)-1-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 99808429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).