1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide

C12H18N4O4 — CID 43639731

IUPAC1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N(C)[C@@H]1CNC[C@H]1O
InChIInChI=1S/C12H18N4O4/c1-3-15-7-8(16(19)20)4-9(15)12(18)14(2)10-5-13-6-11(10)17/h4,7,10-11,13,17H,3,5-6H2,1-2H3/t10-,11-/m1/s1
InChIKeyGWIKWDIRJQYQOR-GHMZBOCLSA-N
MW282.30 g/mol
LogP-0.18
Rot. Bonds4

About 1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide

1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 43639731) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide
PubChem CID43639731
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N(C)[C@@H]1CNC[C@H]1O
InChIInChI=1S/C12H18N4O4/c1-3-15-7-8(16(19)20)4-9(15)12(18)14(2)10-5-13-6-11(10)17/h4,7,10-11,13,17H,3,5-6H2,1-2H3/t10-,11-/m1/s1
InChIKeyGWIKWDIRJQYQOR-GHMZBOCLSA-N
XLogP-0.18
TPSA100.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.18
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of 1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide (CID 43639731) is 1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for 1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide is CCn1cc([N+](=O)[O-])cc1C(=O)N(C)[C@@H]1CNC[C@H]1O.
What is the InChIKey of 1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is GWIKWDIRJQYQOR-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-3-15-7-8(16(19)20)4-9(15)12(18)14(2)10-5-13-6-11(10)17/h4,7,10-11,13,17H,3,5-6H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of 1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide?
1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 282.30 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 43639731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).