3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide

C15H21N3O4 — CID 110921497

IUPAC3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CCN1CCC[C@@H]1CO
InChIInChI=1S/C15H21N3O4/c1-11-9-12(18(21)22)4-5-14(11)16-15(20)6-8-17-7-2-3-13(17)10-19/h4-5,9,13,19H,2-3,6-8,10H2,1H3,(H,16,20)/t13-/m1/s1
InChIKeyHIAICKZNCACTHS-CYBMUJFWSA-N
MW307.35 g/mol
LogP1.69
Rot. Bonds6

About 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide

3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide (PubChem CID 110921497) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
PubChem CID110921497
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CCN1CCC[C@@H]1CO
InChIInChI=1S/C15H21N3O4/c1-11-9-12(18(21)22)4-5-14(11)16-15(20)6-8-17-7-2-3-13(17)10-19/h4-5,9,13,19H,2-3,6-8,10H2,1H3,(H,16,20)/t13-/m1/s1
InChIKeyHIAICKZNCACTHS-CYBMUJFWSA-N
XLogP1.69
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.69
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

3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 111113845
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909354
3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide
CID 110899307
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
N-(2-amino-4-fluorophenyl)-3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 61407328
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55944519
N-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19242052
2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 95899812
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
[1-[[2-(ethylamino)-5-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208607
3-[(2,3-dimethylcyclohexyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide
CID 112810330

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide?
The IUPAC name of 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide (CID 110921497) is 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide?
The canonical SMILES for 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN1CCC[C@@H]1CO.
What is the InChIKey of 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide?
The InChIKey is HIAICKZNCACTHS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-11-9-12(18(21)22)4-5-14(11)16-15(20)6-8-17-7-2-3-13(17)10-19/h4-5,9,13,19H,2-3,6-8,10H2,1H3,(H,16,20)/t13-/m1/s1.
What are the key properties of 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide?
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide has a molecular weight of 307.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 110921497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).