[(3S)-3-(furan-2-yl)pyrrolidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone

C15H14N2O5 — CID 97212484

IUPAC[(3S)-3-(furan-2-yl)pyrrolidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])c(O)c1)N1CC[C@H](c2ccco2)C1
InChIInChI=1S/C15H14N2O5/c18-13-8-10(3-4-12(13)17(20)21)15(19)16-6-5-11(9-16)14-2-1-7-22-14/h1-4,7-8,11,18H,5-6,9H2/t11-/m0/s1
InChIKeyPHYQNABCTVOGTI-NSHDSACASA-N
MW302.29 g/mol
LogP2.52
Rot. Bonds3

About [(3S)-3-(furan-2-yl)pyrrolidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone

[(3S)-3-(furan-2-yl)pyrrolidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone (PubChem CID 97212484) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is [(3S)-3-(furan-2-yl)pyrrolidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(furan-2-yl)pyrrolidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone
PubChem CID97212484
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name[(3S)-3-(furan-2-yl)pyrrolidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])c(O)c1)N1CC[C@H](c2ccco2)C1
InChIInChI=1S/C15H14N2O5/c18-13-8-10(3-4-12(13)17(20)21)15(19)16-6-5-11(9-16)14-2-1-7-22-14/h1-4,7-8,11,18H,5-6,9H2/t11-/m0/s1
InChIKeyPHYQNABCTVOGTI-NSHDSACASA-N
XLogP2.52
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.52
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

(3-hydroxy-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103604644
(2-chloro-5-nitrophenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 75370875
(3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 103747814
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
(3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 110424514
[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 24545155
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone
CID 103713639
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 107076788
(3-bromo-5-fluorophenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 110612224
3-(furan-2-yl)pyrrolidine-1-carboxamide
CID 131041480
[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone
CID 99577529
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone
CID 99577528

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(furan-2-yl)pyrrolidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone?
The IUPAC name of [(3S)-3-(furan-2-yl)pyrrolidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone (CID 97212484) is [(3S)-3-(furan-2-yl)pyrrolidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone.
What is the SMILES notation for [(3S)-3-(furan-2-yl)pyrrolidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone?
The canonical SMILES for [(3S)-3-(furan-2-yl)pyrrolidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CC[C@H](c2ccco2)C1.
What is the InChIKey of [(3S)-3-(furan-2-yl)pyrrolidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone?
The InChIKey is PHYQNABCTVOGTI-NSHDSACASA-N. The full InChI is InChI=1S/C15H14N2O5/c18-13-8-10(3-4-12(13)17(20)21)15(19)16-6-5-11(9-16)14-2-1-7-22-14/h1-4,7-8,11,18H,5-6,9H2/t11-/m0/s1.
What are the key properties of [(3S)-3-(furan-2-yl)pyrrolidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone?
[(3S)-3-(furan-2-yl)pyrrolidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone has a molecular weight of 302.29 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(furan-2-yl)pyrrolidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone is sourced from PubChem (CID 97212484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).