(3S,4R)-1-(3-nitro-4-pyridinyl)-4-pyrrolidin-1-ylpyrrolidin-3-ol

C13H18N4O3 — CID 124734466

IUPAC(3S,4R)-1-(3-nitro-4-pyridinyl)-4-pyrrolidin-1-ylpyrrolidin-3-ol
SMILESO=[N+]([O-])c1cnccc1N1C[C@@H](N2CCCC2)[C@@H](O)C1
InChIInChI=1S/C13H18N4O3/c18-13-9-16(8-12(13)15-5-1-2-6-15)10-3-4-14-7-11(10)17(19)20/h3-4,7,12-13,18H,1-2,5-6,8-9H2/t12-,13+/m1/s1
InChIKeyMJJZMGCKJVDONT-OLZOCXBDSA-N
MW278.31 g/mol
LogP0.64
Rot. Bonds3

About (3S,4R)-1-(3-nitro-4-pyridinyl)-4-pyrrolidin-1-ylpyrrolidin-3-ol

(3S,4R)-1-(3-nitro-4-pyridinyl)-4-pyrrolidin-1-ylpyrrolidin-3-ol (PubChem CID 124734466) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3S,4R)-1-(3-nitro-4-pyridinyl)-4-pyrrolidin-1-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-(3-nitro-4-pyridinyl)-4-pyrrolidin-1-ylpyrrolidin-3-ol
PubChem CID124734466
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name(3S,4R)-1-(3-nitro-4-pyridinyl)-4-pyrrolidin-1-ylpyrrolidin-3-ol
SMILESO=[N+]([O-])c1cnccc1N1C[C@@H](N2CCCC2)[C@@H](O)C1
InChIInChI=1S/C13H18N4O3/c18-13-9-16(8-12(13)15-5-1-2-6-15)10-3-4-14-7-11(10)17(19)20/h3-4,7,12-13,18H,1-2,5-6,8-9H2/t12-,13+/m1/s1
InChIKeyMJJZMGCKJVDONT-OLZOCXBDSA-N
XLogP0.64
TPSA82.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.64
H-Bond Donors ≤ 51
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

1-(3-nitro-4-pyridinyl)piperidine-2-carboxylic acid
CID 43114074
1-(3-nitro-4-pyridinyl)piperidin-4-one
CID 28889589
2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol
CID 62358308
N-methyl-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine
CID 115300967
1-(3-nitro-4-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43114072
[1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 69046948
3-(3-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314559
1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol
CID 113234220
2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
CID 83199130
[1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanol
CID 61146528
2-[4-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]isoindole-1,3-dione
CID 77419824
3-methyl-1-(3-nitro-4-pyridinyl)piperidine-3-carboxylic acid
CID 63136298

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(3-nitro-4-pyridinyl)-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-(3-nitro-4-pyridinyl)-4-pyrrolidin-1-ylpyrrolidin-3-ol (CID 124734466) is (3S,4R)-1-(3-nitro-4-pyridinyl)-4-pyrrolidin-1-ylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-(3-nitro-4-pyridinyl)-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-(3-nitro-4-pyridinyl)-4-pyrrolidin-1-ylpyrrolidin-3-ol is O=[N+]([O-])c1cnccc1N1C[C@@H](N2CCCC2)[C@@H](O)C1.
What is the InChIKey of (3S,4R)-1-(3-nitro-4-pyridinyl)-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The InChIKey is MJJZMGCKJVDONT-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H18N4O3/c18-13-9-16(8-12(13)15-5-1-2-6-15)10-3-4-14-7-11(10)17(19)20/h3-4,7,12-13,18H,1-2,5-6,8-9H2/t12-,13+/m1/s1.
What are the key properties of (3S,4R)-1-(3-nitro-4-pyridinyl)-4-pyrrolidin-1-ylpyrrolidin-3-ol?
(3S,4R)-1-(3-nitro-4-pyridinyl)-4-pyrrolidin-1-ylpyrrolidin-3-ol has a molecular weight of 278.31 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(3-nitro-4-pyridinyl)-4-pyrrolidin-1-ylpyrrolidin-3-ol is sourced from PubChem (CID 124734466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).