[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone

C19H20N2O4 — CID 96517884

IUPAC[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@H]1C[C@@H](O)c1ccccc1
InChIInChI=1S/C19H20N2O4/c22-18(14-6-2-1-3-7-14)13-16-10-5-11-20(16)19(23)15-8-4-9-17(12-15)21(24)25/h1-4,6-9,12,16,18,22H,5,10-11,13H2/t16-,18+/m0/s1
InChIKeyUCQCLLALQANMEO-FUHWJXTLSA-N
MW340.38 g/mol
LogP3.32
Rot. Bonds5

About [(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone

[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 96517884) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is [(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone
PubChem CID96517884
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@H]1C[C@@H](O)c1ccccc1
InChIInChI=1S/C19H20N2O4/c22-18(14-6-2-1-3-7-14)13-16-10-5-11-20(16)19(23)15-8-4-9-17(12-15)21(24)25/h1-4,6-9,12,16,18,22H,5,10-11,13H2/t16-,18+/m0/s1
InChIKeyUCQCLLALQANMEO-FUHWJXTLSA-N
XLogP3.32
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid
CID 129415441
2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370259
(3-aminophenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119816945
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 90585607
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 81484224
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 111472326
(3,5-difluorophenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472321
[4-(aminomethyl)phenyl]-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 125134428
(2-chloro-4-pyridinyl)-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 97081158
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 111472411
[1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate
CID 10621651
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-4-pyridinyl)methanone
CID 111472354

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone (CID 96517884) is [(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@H]1C[C@@H](O)c1ccccc1.
What is the InChIKey of [(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is UCQCLLALQANMEO-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H20N2O4/c22-18(14-6-2-1-3-7-14)13-16-10-5-11-20(16)19(23)15-8-4-9-17(12-15)21(24)25/h1-4,6-9,12,16,18,22H,5,10-11,13H2/t16-,18+/m0/s1.
What are the key properties of [(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 340.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 96517884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).