1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea

C12H16N4O4 — CID 43596808

IUPAC1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea
SMILESCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CNC[C@H]1O
InChIInChI=1S/C12H16N4O4/c1-15(10-6-13-7-11(10)17)12(18)14-8-2-4-9(5-3-8)16(19)20/h2-5,10-11,13,17H,6-7H2,1H3,(H,14,18)/t10-,11-/m1/s1
InChIKeyJLJJWQPTXYSSQO-GHMZBOCLSA-N
MW280.28 g/mol
LogP0.39
Rot. Bonds3

About 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea

1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea (PubChem CID 43596808) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea
PubChem CID43596808
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea
SMILESCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CNC[C@H]1O
InChIInChI=1S/C12H16N4O4/c1-15(10-6-13-7-11(10)17)12(18)14-8-2-4-9(5-3-8)16(19)20/h2-5,10-11,13,17H,6-7H2,1H3,(H,14,18)/t10-,11-/m1/s1
InChIKeyJLJJWQPTXYSSQO-GHMZBOCLSA-N
XLogP0.39
TPSA107.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.39
H-Bond Donors ≤ 53
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

1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea
CID 63297706
(E)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 43595987
1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(3-methylphenyl)urea
CID 43596820
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
CID 43595788
N-(azetidin-3-yl)-N-methyl-4-nitrobenzamide
CID 66185464
1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 96533749
1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea
CID 106441668
1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 94031767
N,N-dimethyl-4-[(4-nitrobenzoyl)amino]benzamide
CID 4824063
1-cyclopropyl-1-(2-hydroxyethyl)-3-(4-nitrophenyl)urea
CID 43429980
(2R,4R)-4-hydroxy-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 93044428
(5R)-5-methyl-N-(4-nitrophenyl)pyrrolidine-3-carboxamide
CID 143474550

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea (CID 43596808) is 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea is CN(C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CNC[C@H]1O.
What is the InChIKey of 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea?
The InChIKey is JLJJWQPTXYSSQO-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-15(10-6-13-7-11(10)17)12(18)14-8-2-4-9(5-3-8)16(19)20/h2-5,10-11,13,17H,6-7H2,1H3,(H,14,18)/t10-,11-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea?
1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea has a molecular weight of 280.28 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea is sourced from PubChem (CID 43596808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).