(3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol

C14H21N3O4 — CID 171189524

IUPAC(3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
SMILESCOc1ccc([C@H](CCO)N2CCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-21-14-3-2-11(10-13(14)17(19)20)12(4-9-18)16-7-5-15-6-8-16/h2-3,10,12,15,18H,4-9H2,1H3/t12-/m0/s1
InChIKeyYLGHTBFQCNFJSP-LBPRGKRZSA-N
MW295.34 g/mol
LogP0.93
Rot. Bonds6

About (3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol

(3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol (PubChem CID 171189524) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
PubChem CID171189524
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name(3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
SMILESCOc1ccc([C@H](CCO)N2CCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-21-14-3-2-11(10-13(14)17(19)20)12(4-9-18)16-7-5-15-6-8-16/h2-3,10,12,15,18H,4-9H2,1H3/t12-/m0/s1
InChIKeyYLGHTBFQCNFJSP-LBPRGKRZSA-N
XLogP0.93
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
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

(2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171182985
1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288630
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171288654
1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171276026
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol
CID 171189473
(3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189608
(3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189570
(3R)-3-(3-fluoro-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173484
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171288650
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189664
[4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171189215
1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288626

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol (CID 171189524) is (3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol is COc1ccc([C@H](CCO)N2CCNCC2)cc1[N+](=O)[O-].
What is the InChIKey of (3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol?
The InChIKey is YLGHTBFQCNFJSP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-21-14-3-2-11(10-13(14)17(19)20)12(4-9-18)16-7-5-15-6-8-16/h2-3,10,12,15,18H,4-9H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol?
(3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol has a molecular weight of 295.34 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171189524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).