(3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone

C13H17N3O3 — CID 103575990

IUPAC(3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CC(C)C(N)C1
InChIInChI=1S/C13H17N3O3/c1-8-5-10(16(18)19)3-4-11(8)13(17)15-6-9(2)12(14)7-15/h3-5,9,12H,6-7,14H2,1-2H3
InChIKeyLELMBWWVYMYYJG-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.32
Rot. Bonds2

About (3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone

(3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone (PubChem CID 103575990) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
PubChem CID103575990
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CC(C)C(N)C1
InChIInChI=1S/C13H17N3O3/c1-8-5-10(16(18)19)3-4-11(8)13(17)15-6-9(2)12(14)7-15/h3-5,9,12H,6-7,14H2,1-2H3
InChIKeyLELMBWWVYMYYJG-UHFFFAOYSA-N
XLogP1.32
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.32
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

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone;hydrochloride
CID 120748943
(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 62067347
(3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone
CID 107192159
4-methyl-1-[(2-methyl-4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120908981
(3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 79992614
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 80667020
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyl-4-nitrophenyl)methanone
CID 102679895
(2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104890954
(4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride
CID 119592233
4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119252038
(4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 114683137
2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile
CID 63336634

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone?
The IUPAC name of (3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone (CID 103575990) is (3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for (3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone?
The canonical SMILES for (3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone is Cc1cc([N+](=O)[O-])ccc1C(=O)N1CC(C)C(N)C1.
What is the InChIKey of (3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone?
The InChIKey is LELMBWWVYMYYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8-5-10(16(18)19)3-4-11(8)13(17)15-6-9(2)12(14)7-15/h3-5,9,12H,6-7,14H2,1-2H3.
What are the key properties of (3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone?
(3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone has a molecular weight of 263.30 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 103575990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).