N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide

C12H15N3O4 — CID 43595788

IUPACN-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
SMILESCN(C(=O)c1cccc([N+](=O)[O-])c1)[C@@H]1CNC[C@H]1O
InChIInChI=1S/C12H15N3O4/c1-14(10-6-13-7-11(10)16)12(17)8-3-2-4-9(5-8)15(18)19/h2-5,10-11,13,16H,6-7H2,1H3/t10-,11-/m1/s1
InChIKeyHFLAYCYDSMRJEG-GHMZBOCLSA-N
MW265.27 g/mol
LogP-0.00
Rot. Bonds3

About N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide

N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide (PubChem CID 43595788) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
PubChem CID43595788
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC NameN-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
SMILESCN(C(=O)c1cccc([N+](=O)[O-])c1)[C@@H]1CNC[C@H]1O
InChIInChI=1S/C12H15N3O4/c1-14(10-6-13-7-11(10)16)12(17)8-3-2-4-9(5-8)15(18)19/h2-5,10-11,13,16H,6-7H2,1H3/t10-,11-/m1/s1
InChIKeyHFLAYCYDSMRJEG-GHMZBOCLSA-N
XLogP-0.00
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-3-nitrobenzamide
CID 61230667
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylnaphthalene-2-carboxamide
CID 43595828
3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide
CID 82177207
N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55203806
1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 43596808
N-methyl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 42916495
N-ethyl-3-nitro-N-piperidin-3-ylbenzamide
CID 63636738
1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 120539896
N-(azetidin-3-yl)-N-methyl-4-nitrobenzamide
CID 66185464
(E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 43595987
1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide
CID 43639731
4-chloro-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylbenzamide
CID 114088799

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide (CID 43595788) is N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide is CN(C(=O)c1cccc([N+](=O)[O-])c1)[C@@H]1CNC[C@H]1O.
What is the InChIKey of N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide?
The InChIKey is HFLAYCYDSMRJEG-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-14(10-6-13-7-11(10)16)12(17)8-3-2-4-9(5-8)15(18)19/h2-5,10-11,13,16H,6-7H2,1H3/t10-,11-/m1/s1.
What are the key properties of N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide?
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide has a molecular weight of 265.27 g/mol, XLogP of -0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 43595788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).