[(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone

C15H20N2O4 — CID 124591735

IUPAC[(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CCC[C@@H]1C[C@H](C)O
InChIInChI=1S/C15H20N2O4/c1-10-8-13(17(20)21)5-6-14(10)15(19)16-7-3-4-12(16)9-11(2)18/h5-6,8,11-12,18H,3-4,7,9H2,1-2H3/t11-,12+/m0/s1
InChIKeyZKTHFXFTMDTZRU-NWDGAFQWSA-N
MW292.34 g/mol
LogP2.28
Rot. Bonds4

About [(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone

[(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone (PubChem CID 124591735) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is [(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
PubChem CID124591735
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name[(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CCC[C@@H]1C[C@H](C)O
InChIInChI=1S/C15H20N2O4/c1-10-8-13(17(20)21)5-6-14(10)15(19)16-7-3-4-12(16)9-11(2)18/h5-6,8,11-12,18H,3-4,7,9H2,1-2H3/t11-,12+/m0/s1
InChIKeyZKTHFXFTMDTZRU-NWDGAFQWSA-N
XLogP2.28
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.28
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

[2-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 81483341
[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 63255057
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 119649039
[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride
CID 119632797
(2-fluoro-5-methylphenyl)-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 79546955
(2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 99790609
[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 115312066
(2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81483960
[2-(methylaminomethyl)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 63249291
[2-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784759
(5-fluoro-2-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 79540818
(2,4-difluorophenyl)-[2-(2-hydroxypropyl)piperidin-1-yl]methanone
CID 79549414

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
The IUPAC name of [(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone (CID 124591735) is [(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for [(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
The canonical SMILES for [(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone is Cc1cc([N+](=O)[O-])ccc1C(=O)N1CCC[C@@H]1C[C@H](C)O.
What is the InChIKey of [(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
The InChIKey is ZKTHFXFTMDTZRU-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10-8-13(17(20)21)5-6-14(10)15(19)16-7-3-4-12(16)9-11(2)18/h5-6,8,11-12,18H,3-4,7,9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of [(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
[(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone has a molecular weight of 292.34 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 124591735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).