1-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-(3-nitrophenyl)ethanone

C18H20N2O5 — CID 97077623

IUPAC1-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-(3-nitrophenyl)ethanone
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)N1CCC[C@H]1C[C@@H](O)c1ccco1
InChIInChI=1S/C18H20N2O5/c21-16(17-7-3-9-25-17)12-14-6-2-8-19(14)18(22)11-13-4-1-5-15(10-13)20(23)24/h1,3-5,7,9-10,14,16,21H,2,6,8,11-12H2/t14-,16+/m0/s1
InChIKeyVJBGJCNQHKLUQH-GOEBONIOSA-N
MW344.37 g/mol
LogP2.85
Rot. Bonds6

About 1-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-(3-nitrophenyl)ethanone

1-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-(3-nitrophenyl)ethanone (PubChem CID 97077623) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-(3-nitrophenyl)ethanone
PubChem CID97077623
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name1-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-(3-nitrophenyl)ethanone
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)N1CCC[C@H]1C[C@@H](O)c1ccco1
InChIInChI=1S/C18H20N2O5/c21-16(17-7-3-9-25-17)12-14-6-2-8-19(14)18(22)11-13-4-1-5-15(10-13)20(23)24/h1,3-5,7,9-10,14,16,21H,2,6,8,11-12H2/t14-,16+/m0/s1
InChIKeyVJBGJCNQHKLUQH-GOEBONIOSA-N
XLogP2.85
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]-N-methoxypyrrolidine-1-carboxamide
CID 99718766
(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-N-methoxypyrrolidine-1-carboxamide
CID 99718768
[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 96517884
2-(4-fluorophenoxy)-1-[(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]ethanone
CID 97224650
tert-butyl (2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidine-1-carboxylate
CID 97071886
1-(furan-2-yl)-2-[(3-nitrophenyl)methylamino]ethanol
CID 60760616
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 79548752
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone
CID 79540297
2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone
CID 79540436
1-[2-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 97240246
1-cyclopropyl-2-(3-nitrophenyl)ethanone
CID 147564014
1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone
CID 124726047

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-(3-nitrophenyl)ethanone?
The IUPAC name of 1-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-(3-nitrophenyl)ethanone (CID 97077623) is 1-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-(3-nitrophenyl)ethanone.
What is the SMILES notation for 1-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-(3-nitrophenyl)ethanone?
The canonical SMILES for 1-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-(3-nitrophenyl)ethanone is O=C(Cc1cccc([N+](=O)[O-])c1)N1CCC[C@H]1C[C@@H](O)c1ccco1.
What is the InChIKey of 1-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-(3-nitrophenyl)ethanone?
The InChIKey is VJBGJCNQHKLUQH-GOEBONIOSA-N. The full InChI is InChI=1S/C18H20N2O5/c21-16(17-7-3-9-25-17)12-14-6-2-8-19(14)18(22)11-13-4-1-5-15(10-13)20(23)24/h1,3-5,7,9-10,14,16,21H,2,6,8,11-12H2/t14-,16+/m0/s1.
What are the key properties of 1-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-(3-nitrophenyl)ethanone?
1-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-(3-nitrophenyl)ethanone has a molecular weight of 344.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]-2-(3-nitrophenyl)ethanone is sourced from PubChem (CID 97077623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).