ethyl (2R,4R,5S)-4-acetyl-5-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine-2-carboxylate

C17H22N2O7 — CID 101070020

IUPACethyl (2R,4R,5S)-4-acetyl-5-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(C)=O)[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])N1
InChIInChI=1S/C17H22N2O7/c1-5-26-17(21)12-6-10(9(2)20)16(18-12)11-7-14(24-3)15(25-4)8-13(11)19(22)23/h7-8,10,12,16,18H,5-6H2,1-4H3/t10-,12+,16-/m0/s1
InChIKeyKVCBLGMHUFTNOS-IETSOEAISA-N
MW366.37 g/mol
LogP1.78
Rot. Bonds7

About ethyl (2R,4R,5S)-4-acetyl-5-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine-2-carboxylate

ethyl (2R,4R,5S)-4-acetyl-5-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine-2-carboxylate (PubChem CID 101070020) has the molecular formula C17H22N2O7 and a molecular weight of 366.37 g/mol. Its IUPAC name is ethyl (2R,4R,5S)-4-acetyl-5-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4R,5S)-4-acetyl-5-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine-2-carboxylate
PubChem CID101070020
Molecular FormulaC17H22N2O7
Molecular Weight366.37 g/mol
Exact Mass366.14
IUPAC Nameethyl (2R,4R,5S)-4-acetyl-5-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(C)=O)[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])N1
InChIInChI=1S/C17H22N2O7/c1-5-26-17(21)12-6-10(9(2)20)16(18-12)11-7-14(24-3)15(25-4)8-13(11)19(22)23/h7-8,10,12,16,18H,5-6H2,1-4H3/t10-,12+,16-/m0/s1
InChIKeyKVCBLGMHUFTNOS-IETSOEAISA-N
XLogP1.78
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

diethyl (2R,4R,5S)-5-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-2,4-dicarboxylate
CID 101070027
ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate
CID 102082926
ethyl (4R,5S)-5-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-1,3,2-dioxathiolane-4-carboxylate
CID 42625095
(2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine
CID 171196988
(2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride
CID 171195180
ethyl 5-methoxy-7-nitro-2,3-dihydro-1H-indole-2-carboxylate
CID 70928785
2-methylpropyl 4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844329
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(4S)-5-acetyl-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 1069087
ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate
CID 3985302
4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one
CID 170876459
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R,5S)-4-acetyl-5-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,4R,5S)-4-acetyl-5-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine-2-carboxylate (CID 101070020) is ethyl (2R,4R,5S)-4-acetyl-5-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,4R,5S)-4-acetyl-5-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,4R,5S)-4-acetyl-5-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1C[C@@H](C(C)=O)[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])N1.
What is the InChIKey of ethyl (2R,4R,5S)-4-acetyl-5-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine-2-carboxylate?
The InChIKey is KVCBLGMHUFTNOS-IETSOEAISA-N. The full InChI is InChI=1S/C17H22N2O7/c1-5-26-17(21)12-6-10(9(2)20)16(18-12)11-7-14(24-3)15(25-4)8-13(11)19(22)23/h7-8,10,12,16,18H,5-6H2,1-4H3/t10-,12+,16-/m0/s1.
What are the key properties of ethyl (2R,4R,5S)-4-acetyl-5-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine-2-carboxylate?
ethyl (2R,4R,5S)-4-acetyl-5-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine-2-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R,5S)-4-acetyl-5-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 101070020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).