(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide

C14H20N3O4+ — CID 7815568

IUPAC(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[NH+]1CCCC1
InChIInChI=1S/C14H19N3O4/c1-10(16-7-3-4-8-16)14(18)15-12-9-11(17(19)20)5-6-13(12)21-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,15,18)/p+1/t10-/m0/s1
InChIKeyMPDRDTXAQJXDFM-JTQLQIEISA-O
MW294.33 g/mol
LogP0.61
Rot. Bonds5

About (2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide

(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide (PubChem CID 7815568) has the molecular formula C14H20N3O4+ and a molecular weight of 294.33 g/mol. Its IUPAC name is (2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
PubChem CID7815568
Molecular FormulaC14H20N3O4+
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[NH+]1CCCC1
InChIInChI=1S/C14H19N3O4/c1-10(16-7-3-4-8-16)14(18)15-12-9-11(17(19)20)5-6-13(12)21-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,15,18)/p+1/t10-/m0/s1
InChIKeyMPDRDTXAQJXDFM-JTQLQIEISA-O
XLogP0.61
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.61
H-Bond Donors ≤ 52
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

(2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 8512960
(2R)-N-(2-methoxy-5-methylphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9249574
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 11940336
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 24687066
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
2-amino-N-(2-methoxy-5-nitrophenyl)-4-methylpentanamide
CID 43426915
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863163
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8876688
ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532159
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8725383

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide?
The IUPAC name of (2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide (CID 7815568) is (2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide.
What is the SMILES notation for (2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide?
The canonical SMILES for (2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[NH+]1CCCC1.
What is the InChIKey of (2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide?
The InChIKey is MPDRDTXAQJXDFM-JTQLQIEISA-O. The full InChI is InChI=1S/C14H19N3O4/c1-10(16-7-3-4-8-16)14(18)15-12-9-11(17(19)20)5-6-13(12)21-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,15,18)/p+1/t10-/m0/s1.
What are the key properties of (2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide?
(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide has a molecular weight of 294.33 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide is sourced from PubChem (CID 7815568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).