methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate

C15H18N2O5 — CID 4997338

IUPACmethyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cccc(C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H18N2O5/c1-10-4-3-5-12(13(10)17(20)21)14(18)16-8-6-11(7-9-16)15(19)22-2/h3-5,11H,6-9H2,1-2H3
InChIKeyBMWNYTFMRSSHMC-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.93
Rot. Bonds3

About methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate

methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate (PubChem CID 4997338) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate
PubChem CID4997338
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Namemethyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cccc(C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H18N2O5/c1-10-4-3-5-12(13(10)17(20)21)14(18)16-8-6-11(7-9-16)15(19)22-2/h3-5,11H,6-9H2,1-2H3
InChIKeyBMWNYTFMRSSHMC-UHFFFAOYSA-N
XLogP1.93
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
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

[4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119560462
methyl 1-(2-fluoro-3-methylbenzoyl)piperidine-4-carboxylate
CID 80719245
methyl 1-(2-amino-3-methylbenzoyl)piperidine-4-carboxylate
CID 60682146
methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 43409915
[3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119413694
(3-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299
(4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 81450867
methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate
CID 114343728
(4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 4647856
2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 18159852
methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 47340240
[4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone
CID 115304475

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate (CID 4997338) is methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2cccc(C)c2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate?
The InChIKey is BMWNYTFMRSSHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-10-4-3-5-12(13(10)17(20)21)14(18)16-8-6-11(7-9-16)15(19)22-2/h3-5,11H,6-9H2,1-2H3.
What are the key properties of methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate?
methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 4997338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).