2-[(2R,3R)-3-ethyl-2-methylpyrrolidin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide

C16H23N3O3 — CID 99786725

IUPAC2-[(2R,3R)-3-ethyl-2-methylpyrrolidin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCC[C@@H]1CCN(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@@H]1C
InChIInChI=1S/C16H23N3O3/c1-4-13-7-8-18(12(13)3)10-16(20)17-15-9-14(19(21)22)6-5-11(15)2/h5-6,9,12-13H,4,7-8,10H2,1-3H3,(H,17,20)/t12-,13-/m1/s1
InChIKeySGGZGANKLFHUDH-CHWSQXEVSA-N
MW305.38 g/mol
LogP2.96
Rot. Bonds5

About 2-[(2R,3R)-3-ethyl-2-methylpyrrolidin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide

2-[(2R,3R)-3-ethyl-2-methylpyrrolidin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 99786725) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[(2R,3R)-3-ethyl-2-methylpyrrolidin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2R,3R)-3-ethyl-2-methylpyrrolidin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID99786725
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name2-[(2R,3R)-3-ethyl-2-methylpyrrolidin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCC[C@@H]1CCN(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@@H]1C
InChIInChI=1S/C16H23N3O3/c1-4-13-7-8-18(12(13)3)10-16(20)17-15-9-14(19(21)22)6-5-11(15)2/h5-6,9,12-13H,4,7-8,10H2,1-3H3,(H,17,20)/t12-,13-/m1/s1
InChIKeySGGZGANKLFHUDH-CHWSQXEVSA-N
XLogP2.96
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9002332
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907912
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8582945
2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)-N-(2-methyl-5-nitrophenyl)acetamide
CID 7898424
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
(3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934902
3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide
CID 110899307
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602
N-(2-ethylcyclopentyl)-2-methyl-5-nitroaniline
CID 113483374
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909354
N-(2-methyl-5-nitrophenyl)-2-piperidin-4-ylacetamide
CID 61029345

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-3-ethyl-2-methylpyrrolidin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-[(2R,3R)-3-ethyl-2-methylpyrrolidin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide (CID 99786725) is 2-[(2R,3R)-3-ethyl-2-methylpyrrolidin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2R,3R)-3-ethyl-2-methylpyrrolidin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2R,3R)-3-ethyl-2-methylpyrrolidin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide is CC[C@@H]1CCN(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@@H]1C.
What is the InChIKey of 2-[(2R,3R)-3-ethyl-2-methylpyrrolidin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is SGGZGANKLFHUDH-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-4-13-7-8-18(12(13)3)10-16(20)17-15-9-14(19(21)22)6-5-11(15)2/h5-6,9,12-13H,4,7-8,10H2,1-3H3,(H,17,20)/t12-,13-/m1/s1.
What are the key properties of 2-[(2R,3R)-3-ethyl-2-methylpyrrolidin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide?
2-[(2R,3R)-3-ethyl-2-methylpyrrolidin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 305.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-3-ethyl-2-methylpyrrolidin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 99786725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).