methyl (3S)-4-oxopiperidine-3-carboxylate

C7H11NO3 — CID 7005146

IUPACmethyl (3S)-4-oxopiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CNCCC1=O
InChIInChI=1S/C7H11NO3/c1-11-7(10)5-4-8-3-2-6(5)9/h5,8H,2-4H2,1H3/t5-/m0/s1
InChIKeyXBNGBGYWMXBQRX-YFKPBYRVSA-N
MW157.17 g/mol
LogP-0.66
Rot. Bonds1

About methyl (3S)-4-oxopiperidine-3-carboxylate

methyl (3S)-4-oxopiperidine-3-carboxylate (PubChem CID 7005146) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl (3S)-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4-oxopiperidine-3-carboxylate
PubChem CID7005146
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl (3S)-4-oxopiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CNCCC1=O
InChIInChI=1S/C7H11NO3/c1-11-7(10)5-4-8-3-2-6(5)9/h5,8H,2-4H2,1H3/t5-/m0/s1
InChIKeyXBNGBGYWMXBQRX-YFKPBYRVSA-N
XLogP-0.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.66
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

butan-2-one;methyl 4-oxopiperidine-3-carboxylate
CID 142505311
butyl 4-oxopiperidine-3-carboxylate
CID 139747307
ethyl (3R)-4-oxoazepane-3-carboxylate
CID 34178972
ethyl 4-oxoazepane-3-carboxylate;hydrochloride
CID 22386148
methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
CID 71768206
methyl 6,6-dimethyl-4-oxopiperidine-3-carboxylate;hydrochloride
CID 169448857
methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate
CID 71336959
dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate
CID 142217658
3-methoxypiperidin-4-one
CID 53407785
methyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride
CID 2771296
methyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate
CID 156900267
methyl pyrrolidine-3-carboxylate
CID 4114360

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-oxopiperidine-3-carboxylate?
The IUPAC name of methyl (3S)-4-oxopiperidine-3-carboxylate (CID 7005146) is methyl (3S)-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-4-oxopiperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-4-oxopiperidine-3-carboxylate is COC(=O)[C@H]1CNCCC1=O.
What is the InChIKey of methyl (3S)-4-oxopiperidine-3-carboxylate?
The InChIKey is XBNGBGYWMXBQRX-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO3/c1-11-7(10)5-4-8-3-2-6(5)9/h5,8H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of methyl (3S)-4-oxopiperidine-3-carboxylate?
methyl (3S)-4-oxopiperidine-3-carboxylate has a molecular weight of 157.17 g/mol, XLogP of -0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 7005146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).