methyl 4-methyl-3-oxopiperidine-4-carboxylate

C8H13NO3 — CID 84654077

IUPACmethyl 4-methyl-3-oxopiperidine-4-carboxylate
SMILESCOC(=O)C1(C)CCNCC1=O
InChIInChI=1S/C8H13NO3/c1-8(7(11)12-2)3-4-9-5-6(8)10/h9H,3-5H2,1-2H3
InChIKeyNIIKEWMPFNICIL-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.27
Rot. Bonds1

About methyl 4-methyl-3-oxopiperidine-4-carboxylate

methyl 4-methyl-3-oxopiperidine-4-carboxylate (PubChem CID 84654077) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 4-methyl-3-oxopiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-oxopiperidine-4-carboxylate
PubChem CID84654077
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 4-methyl-3-oxopiperidine-4-carboxylate
SMILESCOC(=O)C1(C)CCNCC1=O
InChIInChI=1S/C8H13NO3/c1-8(7(11)12-2)3-4-9-5-6(8)10/h9H,3-5H2,1-2H3
InChIKeyNIIKEWMPFNICIL-UHFFFAOYSA-N
XLogP-0.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-methylpyrrolidine-3-carboxylate
CID 95020716
methyl 4-aminopiperidine-4-carboxylate
CID 22907215
methyl 4-ethynylpiperidine-4-carboxylate
CID 167730747
methyl (3R)-3-(2-methoxyethyl)pyrrolidine-3-carboxylate
CID 95970335
methyl (3S,4Z)-4-(fluoromethylidene)-3-methylpiperidine-3-carboxylate
CID 178101314
cis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid
CID 135036834
methyl 3-(methylsulfonylmethyl)pyrrolidine-3-carboxylate
CID 167723601
methyl (3S)-4-(difluoromethylidene)-3-methylpiperidine-3-carboxylate;hydrochloride
CID 171478937
5,5-dimethylazepan-3-one
CID 82594303
methyl (3S)-3-methylpiperidine-3-carboxylate
CID 52644166
trans-methyl (1R,2S)-1,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 11116480
methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate
CID 135039280

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-oxopiperidine-4-carboxylate?
The IUPAC name of methyl 4-methyl-3-oxopiperidine-4-carboxylate (CID 84654077) is methyl 4-methyl-3-oxopiperidine-4-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-oxopiperidine-4-carboxylate?
The canonical SMILES for methyl 4-methyl-3-oxopiperidine-4-carboxylate is COC(=O)C1(C)CCNCC1=O.
What is the InChIKey of methyl 4-methyl-3-oxopiperidine-4-carboxylate?
The InChIKey is NIIKEWMPFNICIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(7(11)12-2)3-4-9-5-6(8)10/h9H,3-5H2,1-2H3.
What are the key properties of methyl 4-methyl-3-oxopiperidine-4-carboxylate?
methyl 4-methyl-3-oxopiperidine-4-carboxylate has a molecular weight of 171.20 g/mol, XLogP of -0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-oxopiperidine-4-carboxylate is sourced from PubChem (CID 84654077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).