4-[(3S,4R)-1-(3-methoxy-4-nitrophenyl)-4-methylpyrrolidin-3-yl]morpholine

C16H23N3O4 — CID 125131031

IUPAC4-[(3S,4R)-1-(3-methoxy-4-nitrophenyl)-4-methylpyrrolidin-3-yl]morpholine
SMILESCOc1cc(N2C[C@@H](C)[C@H](N3CCOCC3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O4/c1-12-10-18(11-15(12)17-5-7-23-8-6-17)13-3-4-14(19(20)21)16(9-13)22-2/h3-4,9,12,15H,5-8,10-11H2,1-2H3/t12-,15-/m1/s1
InChIKeyDBCVWHNGRMIFCA-IUODEOHRSA-N
MW321.38 g/mol
LogP1.76
Rot. Bonds4

About 4-[(3S,4R)-1-(3-methoxy-4-nitrophenyl)-4-methylpyrrolidin-3-yl]morpholine

4-[(3S,4R)-1-(3-methoxy-4-nitrophenyl)-4-methylpyrrolidin-3-yl]morpholine (PubChem CID 125131031) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[(3S,4R)-1-(3-methoxy-4-nitrophenyl)-4-methylpyrrolidin-3-yl]morpholine.

Molecular Properties

Compound Name4-[(3S,4R)-1-(3-methoxy-4-nitrophenyl)-4-methylpyrrolidin-3-yl]morpholine
PubChem CID125131031
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name4-[(3S,4R)-1-(3-methoxy-4-nitrophenyl)-4-methylpyrrolidin-3-yl]morpholine
SMILESCOc1cc(N2C[C@@H](C)[C@H](N3CCOCC3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O4/c1-12-10-18(11-15(12)17-5-7-23-8-6-17)13-3-4-14(19(20)21)16(9-13)22-2/h3-4,9,12,15H,5-8,10-11H2,1-2H3/t12-,15-/m1/s1
InChIKeyDBCVWHNGRMIFCA-IUODEOHRSA-N
XLogP1.76
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)aniline;4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]morpholine
CID 158570473
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
CID 178015607
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
2-(3-methoxy-4-nitrophenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine
CID 71996360
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
methyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate
CID 79033453
4-(3-methoxy-4-nitrophenyl)-9-oxa-1-thia-4-azaspiro[5.5]undecane
CID 122138951
(3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
CID 140575133
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776506

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-1-(3-methoxy-4-nitrophenyl)-4-methylpyrrolidin-3-yl]morpholine?
The IUPAC name of 4-[(3S,4R)-1-(3-methoxy-4-nitrophenyl)-4-methylpyrrolidin-3-yl]morpholine (CID 125131031) is 4-[(3S,4R)-1-(3-methoxy-4-nitrophenyl)-4-methylpyrrolidin-3-yl]morpholine.
What is the SMILES notation for 4-[(3S,4R)-1-(3-methoxy-4-nitrophenyl)-4-methylpyrrolidin-3-yl]morpholine?
The canonical SMILES for 4-[(3S,4R)-1-(3-methoxy-4-nitrophenyl)-4-methylpyrrolidin-3-yl]morpholine is COc1cc(N2C[C@@H](C)[C@H](N3CCOCC3)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[(3S,4R)-1-(3-methoxy-4-nitrophenyl)-4-methylpyrrolidin-3-yl]morpholine?
The InChIKey is DBCVWHNGRMIFCA-IUODEOHRSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-12-10-18(11-15(12)17-5-7-23-8-6-17)13-3-4-14(19(20)21)16(9-13)22-2/h3-4,9,12,15H,5-8,10-11H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of 4-[(3S,4R)-1-(3-methoxy-4-nitrophenyl)-4-methylpyrrolidin-3-yl]morpholine?
4-[(3S,4R)-1-(3-methoxy-4-nitrophenyl)-4-methylpyrrolidin-3-yl]morpholine has a molecular weight of 321.38 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-1-(3-methoxy-4-nitrophenyl)-4-methylpyrrolidin-3-yl]morpholine is sourced from PubChem (CID 125131031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).