3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one

C14H19ClN2O3 — CID 111561086

IUPAC3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(Cl)cc1NCCC(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C14H19ClN2O3/c1-20-13-3-2-10(15)8-12(13)16-6-4-14(19)17-7-5-11(18)9-17/h2-3,8,11,16,18H,4-7,9H2,1H3/t11-/m1/s1
InChIKeyGIZHEBGHELCNFI-LLVKDONJSA-N
MW298.77 g/mol
LogP1.74
Rot. Bonds5

About 3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one

3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 111561086) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID111561086
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(Cl)cc1NCCC(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C14H19ClN2O3/c1-20-13-3-2-10(15)8-12(13)16-6-4-14(19)17-7-5-11(18)9-17/h2-3,8,11,16,18H,4-7,9H2,1H3/t11-/m1/s1
InChIKeyGIZHEBGHELCNFI-LLVKDONJSA-N
XLogP1.74
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride
CID 119413450
1-(azetidin-1-yl)-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 75418068
3-(5-chloro-2-methoxyanilino)-1-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]propan-1-one
CID 99779193
(3R)-N-(5-chloro-2-methoxyphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111430962
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 120655428
2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029346
ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate
CID 47824668
3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027259
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride
CID 119634623
3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014463
2-(5-chloro-2-methoxyphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103900213
3-(2-methoxyanilino)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 109032853

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one (CID 111561086) is 3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one is COc1ccc(Cl)cc1NCCC(=O)N1CC[C@@H](O)C1.
What is the InChIKey of 3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is GIZHEBGHELCNFI-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-20-13-3-2-10(15)8-12(13)16-6-4-14(19)17-7-5-11(18)9-17/h2-3,8,11,16,18H,4-7,9H2,1H3/t11-/m1/s1.
What are the key properties of 3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?
3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 298.77 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 111561086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).