[(3S)-1-methylpiperidin-3-yl] 3-iminobutanoate

C10H18N2O2 — CID 7340248

IUPAC[(3S)-1-methylpiperidin-3-yl] 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)O[C@H]1CCCN(C)C1
InChIInChI=1S/C10H18N2O2/c1-8(11)6-10(13)14-9-4-3-5-12(2)7-9/h9,11H,3-7H2,1-2H3/b11-8+/t9-/m0/s1
InChIKeyNDHVUCPACVVAJI-OHMLCJAVSA-N
MW198.27 g/mol
LogP1.05
Rot. Bonds3

About [(3S)-1-methylpiperidin-3-yl] 3-iminobutanoate

[(3S)-1-methylpiperidin-3-yl] 3-iminobutanoate (PubChem CID 7340248) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is [(3S)-1-methylpiperidin-3-yl] 3-iminobutanoate.

Molecular Properties

Compound Name[(3S)-1-methylpiperidin-3-yl] 3-iminobutanoate
PubChem CID7340248
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name[(3S)-1-methylpiperidin-3-yl] 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)O[C@H]1CCCN(C)C1
InChIInChI=1S/C10H18N2O2/c1-8(11)6-10(13)14-9-4-3-5-12(2)7-9/h9,11H,3-7H2,1-2H3/b11-8+/t9-/m0/s1
InChIKeyNDHVUCPACVVAJI-OHMLCJAVSA-N
XLogP1.05
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Piperidin-1-ylethyl 3-iminobutanoate
CID 53959884
2-Morpholin-4-ylethyl 3-iminobutanoate
CID 54312369
[(3R)-1-methylpiperidin-1-ium-3-yl] 3-iminobutanoate
CID 7340245
[(3R)-1-methylpiperidin-3-yl] 3-iminobutanoate
CID 7340246
[(3S)-1-methylpiperidin-1-ium-3-yl] 3-iminobutanoate
CID 7340247

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methylpiperidin-3-yl] 3-iminobutanoate?
The IUPAC name of [(3S)-1-methylpiperidin-3-yl] 3-iminobutanoate (CID 7340248) is [(3S)-1-methylpiperidin-3-yl] 3-iminobutanoate.
What is the SMILES notation for [(3S)-1-methylpiperidin-3-yl] 3-iminobutanoate?
The canonical SMILES for [(3S)-1-methylpiperidin-3-yl] 3-iminobutanoate is [H]/N=C(\C)CC(=O)O[C@H]1CCCN(C)C1.
What is the InChIKey of [(3S)-1-methylpiperidin-3-yl] 3-iminobutanoate?
The InChIKey is NDHVUCPACVVAJI-OHMLCJAVSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-8(11)6-10(13)14-9-4-3-5-12(2)7-9/h9,11H,3-7H2,1-2H3/b11-8+/t9-/m0/s1.
What are the key properties of [(3S)-1-methylpiperidin-3-yl] 3-iminobutanoate?
[(3S)-1-methylpiperidin-3-yl] 3-iminobutanoate has a molecular weight of 198.27 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methylpiperidin-3-yl] 3-iminobutanoate is sourced from PubChem (CID 7340248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).