ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate

C18H26N3O6+ — CID 8532159

IUPACethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)C1
InChIInChI=1S/C18H25N3O6/c1-4-27-18(23)13-6-5-9-20(11-13)12(2)17(22)19-15-8-7-14(21(24)25)10-16(15)26-3/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,19,22)/p+1/t12-,13+/m0/s1
InChIKeyJWBPETUODRNBEE-QWHCGFSZSA-O
MW380.42 g/mol
LogP0.79
Rot. Bonds7

About ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate

ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (PubChem CID 8532159) has the molecular formula C18H26N3O6+ and a molecular weight of 380.42 g/mol. Its IUPAC name is ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
PubChem CID8532159
Molecular FormulaC18H26N3O6+
Molecular Weight380.42 g/mol
Exact Mass380.18
IUPAC Nameethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)C1
InChIInChI=1S/C18H25N3O6/c1-4-27-18(23)13-6-5-9-20(11-13)12(2)17(22)19-15-8-7-14(21(24)25)10-16(15)26-3/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,19,22)/p+1/t12-,13+/m0/s1
InChIKeyJWBPETUODRNBEE-QWHCGFSZSA-O
XLogP0.79
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate with MolForge

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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
ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 8532160
ethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate
CID 7858961
ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444708
(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7815568
ethyl (3S)-1-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444654
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8725383
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494
(2S)-N-(2-methoxy-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide
CID 11935303
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide
CID 61179493
(2S)-N-(4-methoxy-2-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 9275444
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 24687066

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (CID 8532159) is ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)C1.
What is the InChIKey of ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The InChIKey is JWBPETUODRNBEE-QWHCGFSZSA-O. The full InChI is InChI=1S/C18H25N3O6/c1-4-27-18(23)13-6-5-9-20(11-13)12(2)17(22)19-15-8-7-14(21(24)25)10-16(15)26-3/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,19,22)/p+1/t12-,13+/m0/s1.
What are the key properties of ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 8532159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).