3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one

C19H23ClN2O3 — CID 133268709

IUPAC3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCCO[C@@H]1CN(C(=O)CCc2ccc(-c3ccc(Cl)cc3)[nH]2)C[C@H]1O
InChIInChI=1S/C19H23ClN2O3/c1-2-25-18-12-22(11-17(18)23)19(24)10-8-15-7-9-16(21-15)13-3-5-14(20)6-4-13/h3-7,9,17-18,21,23H,2,8,10-12H2,1H3/t17-,18-/m1/s1
InChIKeyFJYVTHMKUFADKI-QZTJIDSGSA-N
MW362.86 g/mol
LogP2.88
Rot. Bonds6

About 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one

3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 133268709) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID133268709
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Name3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCCO[C@@H]1CN(C(=O)CCc2ccc(-c3ccc(Cl)cc3)[nH]2)C[C@H]1O
InChIInChI=1S/C19H23ClN2O3/c1-2-25-18-12-22(11-17(18)23)19(24)10-8-15-7-9-16(21-15)13-3-5-14(20)6-4-13/h3-7,9,17-18,21,23H,2,8,10-12H2,1H3/t17-,18-/m1/s1
InChIKeyFJYVTHMKUFADKI-QZTJIDSGSA-N
XLogP2.88
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-1-[3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134704737
1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propan-1-one
CID 70781903
2-(4-chlorophenyl)sulfanyl-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone
CID 133266693
2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone
CID 121203887
3-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 91778161
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(5-phenyl-1H-pyrrol-2-yl)propan-1-one
CID 131962852
3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one
CID 129496844
3-amino-1-[(3S,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one
CID 129496848
3-(4-chlorophenyl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 134703886
3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)propanamide
CID 135105045
(2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 129499348
(3S)-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]pyrrolidine-3-carboxamide
CID 94657897

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one (CID 133268709) is 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one is CCO[C@@H]1CN(C(=O)CCc2ccc(-c3ccc(Cl)cc3)[nH]2)C[C@H]1O.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is FJYVTHMKUFADKI-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c1-2-25-18-12-22(11-17(18)23)19(24)10-8-15-7-9-16(21-15)13-3-5-14(20)6-4-13/h3-7,9,17-18,21,23H,2,8,10-12H2,1H3/t17-,18-/m1/s1.
What are the key properties of 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one?
3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 362.86 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 133268709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).