(2S)-N-(2-methoxy-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide

C19H25N4O4+ — CID 11935303

IUPAC(2S)-N-(2-methoxy-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)[NH+]1CCC[C@@H]1c1cccn1C
InChIInChI=1S/C19H24N4O4/c1-13(22-11-5-7-17(22)16-6-4-10-21(16)2)19(24)20-15-9-8-14(23(25)26)12-18(15)27-3/h4,6,8-10,12-13,17H,5,7,11H2,1-3H3,(H,20,24)/p+1/t13-,17+/m0/s1
InChIKeyXALSKMOMUIJARM-SUMWQHHRSA-O
MW373.43 g/mol
LogP1.69
Rot. Bonds6

About (2S)-N-(2-methoxy-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide

(2S)-N-(2-methoxy-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide (PubChem CID 11935303) has the molecular formula C19H25N4O4+ and a molecular weight of 373.43 g/mol. Its IUPAC name is (2S)-N-(2-methoxy-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxy-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide
PubChem CID11935303
Molecular FormulaC19H25N4O4+
Molecular Weight373.43 g/mol
Exact Mass373.19
IUPAC Name(2S)-N-(2-methoxy-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)[NH+]1CCC[C@@H]1c1cccn1C
InChIInChI=1S/C19H24N4O4/c1-13(22-11-5-7-17(22)16-6-4-10-21(16)2)19(24)20-15-9-8-14(23(25)26)12-18(15)27-3/h4,6,8-10,12-13,17H,5,7,11H2,1-3H3,(H,20,24)/p+1/t13-,17+/m0/s1
InChIKeyXALSKMOMUIJARM-SUMWQHHRSA-O
XLogP1.69
TPSA90.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
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

(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
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8725383
ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532159
(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7815568
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8973030
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494
N-(2-methoxy-5-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide
CID 8973112
1-cyclopropyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108887567
(2R)-2-(3,4-dichlorophenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 8580012
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 108767409
2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 62881537
(2R)-N-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenoxy)propanamide
CID 7816909

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxy-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(2-methoxy-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide (CID 11935303) is (2S)-N-(2-methoxy-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2-methoxy-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2-methoxy-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)[NH+]1CCC[C@@H]1c1cccn1C.
What is the InChIKey of (2S)-N-(2-methoxy-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide?
The InChIKey is XALSKMOMUIJARM-SUMWQHHRSA-O. The full InChI is InChI=1S/C19H24N4O4/c1-13(22-11-5-7-17(22)16-6-4-10-21(16)2)19(24)20-15-9-8-14(23(25)26)12-18(15)27-3/h4,6,8-10,12-13,17H,5,7,11H2,1-3H3,(H,20,24)/p+1/t13-,17+/m0/s1.
What are the key properties of (2S)-N-(2-methoxy-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide?
(2S)-N-(2-methoxy-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide has a molecular weight of 373.43 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 (2S)-N-(2-methoxy-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide is sourced from PubChem (CID 11935303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).