methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate

C15H17N3O7 — CID 108731347

IUPACmethyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H17N3O7/c1-9-12(17(21)22)6-11(7-13(9)18(23)24)14(19)16-5-3-4-10(8-16)15(20)25-2/h6-7,10H,3-5,8H2,1-2H3
InChIKeyPRVDVAJVUWHAGV-UHFFFAOYSA-N
MW351.32 g/mol
LogP1.84
Rot. Bonds4

About methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate

methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate (PubChem CID 108731347) has the molecular formula C15H17N3O7 and a molecular weight of 351.32 g/mol. Its IUPAC name is methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate
PubChem CID108731347
Molecular FormulaC15H17N3O7
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Namemethyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H17N3O7/c1-9-12(17(21)22)6-11(7-13(9)18(23)24)14(19)16-5-3-4-10(8-16)15(20)25-2/h6-7,10H,3-5,8H2,1-2H3
InChIKeyPRVDVAJVUWHAGV-UHFFFAOYSA-N
XLogP1.84
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate
CID 119109507
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014
methyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 78985801
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
methyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate
CID 104853374
methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 56593212
methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
CID 78919737
methyl (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate
CID 78919632
methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78949048
methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate
CID 103760234
methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate
CID 110488213
methyl (3S)-1-(3-bromo-4-methylbenzoyl)piperidine-3-carboxylate
CID 79458802

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate (CID 108731347) is methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)C1.
What is the InChIKey of methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate?
The InChIKey is PRVDVAJVUWHAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O7/c1-9-12(17(21)22)6-11(7-13(9)18(23)24)14(19)16-5-3-4-10(8-16)15(20)25-2/h6-7,10H,3-5,8H2,1-2H3.
What are the key properties of methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate?
methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate has a molecular weight of 351.32 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 108731347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).