2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide

C10H22N3O+ — CID 90085068

IUPAC2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide
SMILESCCNC(=O)C[N+]1(C)CCC[C@H](N)C1
InChIInChI=1S/C10H21N3O/c1-3-12-10(14)8-13(2)6-4-5-9(11)7-13/h9H,3-8,11H2,1-2H3/p+1/t9-,13?/m0/s1
InChIKeyUEWDMHXHEQPZJP-LLTODGECSA-O
MW200.31 g/mol
LogP-0.31
Rot. Bonds3

About 2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide

2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide (PubChem CID 90085068) has the molecular formula C10H22N3O+ and a molecular weight of 200.31 g/mol. Its IUPAC name is 2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide
PubChem CID90085068
Molecular FormulaC10H22N3O+
Molecular Weight200.31 g/mol
Exact Mass200.18
IUPAC Name2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide
SMILESCCNC(=O)C[N+]1(C)CCC[C@H](N)C1
InChIInChI=1S/C10H21N3O/c1-3-12-10(14)8-13(2)6-4-5-9(11)7-13/h9H,3-8,11H2,1-2H3/p+1/t9-,13?/m0/s1
InChIKeyUEWDMHXHEQPZJP-LLTODGECSA-O
XLogP-0.31
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide (CID 90085068) is 2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide is CCNC(=O)C[N+]1(C)CCC[C@H](N)C1.
What is the InChIKey of 2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide?
The InChIKey is UEWDMHXHEQPZJP-LLTODGECSA-O. The full InChI is InChI=1S/C10H21N3O/c1-3-12-10(14)8-13(2)6-4-5-9(11)7-13/h9H,3-8,11H2,1-2H3/p+1/t9-,13?/m0/s1.
What are the key properties of 2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide?
2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide has a molecular weight of 200.31 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-amino-1-methylpiperidin-1-ium-1-yl]-N-ethylacetamide is sourced from PubChem (CID 90085068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).