[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone

C10H13N3O5 — CID 79410005

IUPAC[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
SMILESCn1c(C(=O)N2C[C@@H](O)[C@@H](O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O5/c1-11-6(2-3-9(11)13(17)18)10(16)12-4-7(14)8(15)5-12/h2-3,7-8,14-15H,4-5H2,1H3/t7-,8+
InChIKeyDYRAEPXESDPSHH-OCAPTIKFSA-N
MW255.23 g/mol
LogP-0.89
Rot. Bonds2

About [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone

[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone (PubChem CID 79410005) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
PubChem CID79410005
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
SMILESCn1c(C(=O)N2C[C@@H](O)[C@@H](O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O5/c1-11-6(2-3-9(11)13(17)18)10(16)12-4-7(14)8(15)5-12/h2-3,7-8,14-15H,4-5H2,1H3/t7-,8+
InChIKeyDYRAEPXESDPSHH-OCAPTIKFSA-N
XLogP-0.89
TPSA108.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.89
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

4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63721518
(4-hydroxy-4-methylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 80707042
[3-(bromomethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 80660684
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride
CID 119639145
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 120816822
(2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 28741593
[3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 80670170
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 114778541
2-methyl-3-(1-methyl-5-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791594
N-(2-hydroxycyclohexyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide
CID 102634739
N-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 102684366
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 81212401

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone?
The IUPAC name of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone (CID 79410005) is [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone.
What is the SMILES notation for [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone?
The canonical SMILES for [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone is Cn1c(C(=O)N2C[C@@H](O)[C@@H](O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone?
The InChIKey is DYRAEPXESDPSHH-OCAPTIKFSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-11-6(2-3-9(11)13(17)18)10(16)12-4-7(14)8(15)5-12/h2-3,7-8,14-15H,4-5H2,1H3/t7-,8+.
What are the key properties of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone?
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone has a molecular weight of 255.23 g/mol, XLogP of -0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone is sourced from PubChem (CID 79410005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).