[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone

C12H15N3O3 — CID 81469493

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CC[C@@H](N)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c1-8-10(3-2-4-11(8)15(17)18)12(16)14-6-5-9(13)7-14/h2-4,9H,5-7,13H2,1H3/t9-/m1/s1
InChIKeyOAZAYRFUVDPGJZ-SECBINFHSA-N
MW249.27 g/mol
LogP1.08
Rot. Bonds2

About [(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone

[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone (PubChem CID 81469493) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
PubChem CID81469493
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CC[C@@H](N)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c1-8-10(3-2-4-11(8)15(17)18)12(16)14-6-5-9(13)7-14/h2-4,9H,5-7,13H2,1H3/t9-/m1/s1
InChIKeyOAZAYRFUVDPGJZ-SECBINFHSA-N
XLogP1.08
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.08
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

(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119377680
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
[3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119395271
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 119934451
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone
CID 61234972
(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
CID 5198089
2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid
CID 75442327
[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 55030749
[3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone
CID 119484634
[1-(2-methyl-3-nitrobenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38490741
[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 31058739
(2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90638679

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone (CID 81469493) is [(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone is Cc1c(C(=O)N2CC[C@@H](N)C2)cccc1[N+](=O)[O-].
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The InChIKey is OAZAYRFUVDPGJZ-SECBINFHSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-8-10(3-2-4-11(8)15(17)18)12(16)14-6-5-9(13)7-14/h2-4,9H,5-7,13H2,1H3/t9-/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone has a molecular weight of 249.27 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 81469493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).