[(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone

C10H13N3O4 — CID 93084226

IUPAC[(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])[nH]1)N1CCC[C@H](O)C1
InChIInChI=1S/C10H13N3O4/c14-7-2-1-5-12(6-7)10(15)8-3-4-9(11-8)13(16)17/h3-4,7,11,14H,1-2,5-6H2/t7-/m0/s1
InChIKeyKRVDXZRPLYVOCD-ZETCQYMHSA-N
MW239.23 g/mol
LogP0.52
Rot. Bonds2

About [(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone

[(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone (PubChem CID 93084226) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is [(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
PubChem CID93084226
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name[(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])[nH]1)N1CCC[C@H](O)C1
InChIInChI=1S/C10H13N3O4/c14-7-2-1-5-12(6-7)10(15)8-3-4-9(11-8)13(16)17/h3-4,7,11,14H,1-2,5-6H2/t7-/m0/s1
InChIKeyKRVDXZRPLYVOCD-ZETCQYMHSA-N
XLogP0.52
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone
CID 63105654
[3-(bromomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 80660882
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 62348056
[3-(bromomethyl)pyrrolidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 80666805
[4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 119561108
(2S)-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 28741339
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 55216874
(5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259074
(3-hydroxypiperidin-1-yl)-(1H-pyrrol-3-yl)methanone
CID 115276942
[4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119544028
(3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300644
(2-chloro-6-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 63659661

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone?
The IUPAC name of [(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone (CID 93084226) is [(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])[nH]1)N1CCC[C@H](O)C1.
What is the InChIKey of [(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone?
The InChIKey is KRVDXZRPLYVOCD-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13N3O4/c14-7-2-1-5-12(6-7)10(15)8-3-4-9(11-8)13(16)17/h3-4,7,11,14H,1-2,5-6H2/t7-/m0/s1.
What are the key properties of [(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone?
[(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone has a molecular weight of 239.23 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 93084226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).