methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate

C16H20N2O6 — CID 161119246

IUPACmethyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C(=O)c1cc(OC)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O6/c1-10-8-13(18(21)22)11(9-14(10)23-2)15(19)17-7-5-4-6-12(17)16(20)24-3/h8-9,12H,4-7H2,1-3H3/t12-/m0/s1
InChIKeyMLEVXQVBBGOQIC-LBPRGKRZSA-N
MW336.34 g/mol
LogP2.08
Rot. Bonds4

About methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate

methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate (PubChem CID 161119246) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
PubChem CID161119246
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Namemethyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C(=O)c1cc(OC)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O6/c1-10-8-13(18(21)22)11(9-14(10)23-2)15(19)17-7-5-4-6-12(17)16(20)24-3/h8-9,12H,4-7H2,1-3H3/t12-/m0/s1
InChIKeyMLEVXQVBBGOQIC-LBPRGKRZSA-N
XLogP2.08
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.08
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate
CID 90242947
[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
CID 159200028
methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 43409915
methyl (2R)-1-(5-chloro-2-methoxybenzoyl)piperidine-2-carboxylate
CID 79835628
methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
CID 2712348
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
methyl 1-[4-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]-2,2,4,4-tetramethylpentoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carboxylate
CID 144894216
methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
methyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate
CID 102705020
methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 61060212
(2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid
CID 122108496
methyl 1-(5-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 51076036

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate (CID 161119246) is methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate is COC(=O)[C@@H]1CCCCN1C(=O)c1cc(OC)c(C)cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate?
The InChIKey is MLEVXQVBBGOQIC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-10-8-13(18(21)22)11(9-14(10)23-2)15(19)17-7-5-4-6-12(17)16(20)24-3/h8-9,12H,4-7H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate?
methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate has a molecular weight of 336.34 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate is sourced from PubChem (CID 161119246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).