(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol

C11H14N2O4 — CID 71301761

IUPAC(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
SMILESCOc1cc(N2CC[C@H](O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-17-11-6-8(2-3-10(11)13(15)16)12-5-4-9(14)7-12/h2-3,6,9,14H,4-5,7H2,1H3/t9-/m0/s1
InChIKeyIRPVQBHMMZEOMC-VIFPVBQESA-N
MW238.24 g/mol
LogP1.17
Rot. Bonds3

About (3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol

(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol (PubChem CID 71301761) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
PubChem CID71301761
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
SMILESCOc1cc(N2CC[C@H](O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-17-11-6-8(2-3-10(11)13(15)16)12-5-4-9(14)7-12/h2-3,6,9,14H,4-5,7H2,1H3/t9-/m0/s1
InChIKeyIRPVQBHMMZEOMC-VIFPVBQESA-N
XLogP1.17
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.17
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

1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
(3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
CID 140575133
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
CID 154791771
3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 75374166
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
CID 178015607
methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate
CID 133444504
2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]acetamide
CID 133355928
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776506
methyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate
CID 79033453

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol (CID 71301761) is (3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol is COc1cc(N2CC[C@H](O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of (3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol?
The InChIKey is IRPVQBHMMZEOMC-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O4/c1-17-11-6-8(2-3-10(11)13(15)16)12-5-4-9(14)7-12/h2-3,6,9,14H,4-5,7H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol?
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol has a molecular weight of 238.24 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol is sourced from PubChem (CID 71301761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).