(3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol

C11H14N2O5 — CID 58386081

IUPAC(3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol
SMILESCOc1cc([N+](=O)[O-])ccc1N1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C11H14N2O5/c1-18-11-4-7(13(16)17)2-3-8(11)12-5-9(14)10(15)6-12/h2-4,9-10,14-15H,5-6H2,1H3/t9-,10-/m0/s1
InChIKeyFYZZYEBGHCYRDB-UWVGGRQHSA-N
MW254.24 g/mol
LogP0.15
Rot. Bonds3

About (3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol

(3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol (PubChem CID 58386081) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is (3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol
PubChem CID58386081
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name(3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol
SMILESCOc1cc([N+](=O)[O-])ccc1N1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C11H14N2O5/c1-18-11-4-7(13(16)17)2-3-8(11)12-5-9(14)10(15)6-12/h2-4,9-10,14-15H,5-6H2,1H3/t9-,10-/m0/s1
InChIKeyFYZZYEBGHCYRDB-UWVGGRQHSA-N
XLogP0.15
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 99966472
1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 91679307
(3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol
CID 58387717
[3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate
CID 156665043
methyl 1-(2-methoxy-4-nitrophenyl)azetidine-2-carboxylate
CID 112581424
1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine
CID 158670108
4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 168500823
3-(2-methoxy-4-nitrophenyl)imidazolidine-2,4-dione
CID 107842288
3-[[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]amino]-2,4-dimethylpentan-2-ol
CID 129181102
1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717383
ethane;2-methoxy-4-nitrophenol
CID 91188946
(1S,2S,6S,7S)-4-(2-methoxy-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98069170

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol?
The IUPAC name of (3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol (CID 58386081) is (3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol is COc1cc([N+](=O)[O-])ccc1N1C[C@H](O)[C@@H](O)C1.
What is the InChIKey of (3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol?
The InChIKey is FYZZYEBGHCYRDB-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-18-11-4-7(13(16)17)2-3-8(11)12-5-9(14)10(15)6-12/h2-4,9-10,14-15H,5-6H2,1H3/t9-,10-/m0/s1.
What are the key properties of (3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol?
(3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol has a molecular weight of 254.24 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 58386081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).