2-[(1-ethylsulfonylpiperidine-4-carbonyl)-prop-2-enylamino]acetic acid

C13H22N2O5S — CID 79262829

IUPAC2-[(1-ethylsulfonylpiperidine-4-carbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C1CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C13H22N2O5S/c1-3-7-14(10-12(16)17)13(18)11-5-8-15(9-6-11)21(19,20)4-2/h3,11H,1,4-10H2,2H3,(H,16,17)
InChIKeyORHPQQOZYRWAIP-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.15
Rot. Bonds7

About 2-[(1-ethylsulfonylpiperidine-4-carbonyl)-prop-2-enylamino]acetic acid

2-[(1-ethylsulfonylpiperidine-4-carbonyl)-prop-2-enylamino]acetic acid (PubChem CID 79262829) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[(1-ethylsulfonylpiperidine-4-carbonyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-ethylsulfonylpiperidine-4-carbonyl)-prop-2-enylamino]acetic acid
PubChem CID79262829
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-[(1-ethylsulfonylpiperidine-4-carbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C1CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C13H22N2O5S/c1-3-7-14(10-12(16)17)13(18)11-5-8-15(9-6-11)21(19,20)4-2/h3,11H,1,4-10H2,2H3,(H,16,17)
InChIKeyORHPQQOZYRWAIP-UHFFFAOYSA-N
XLogP0.15
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-ethylsulfonylpiperidine-4-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 119192749
1-ethylsulfonyl-N,N-dipropylpiperidine-4-carboxamide
CID 113005924
2-[(1-butylsulfonylpiperidine-4-carbonyl)-methylamino]acetic acid
CID 119171791
2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-prop-2-enylamino]acetic acid
CID 79265147
N,N-diethyl-1-propylsulfonylpiperidine-4-carboxamide
CID 86865848
2-[piperidine-3-carbonyl(prop-2-enyl)amino]acetic acid
CID 79265013
2-[(2-methylcyclopentanecarbonyl)-prop-2-enylamino]acetic acid
CID 107175695
ethyl 2-[(1-methylpyrrolidine-3-carbonyl)-prop-2-enylamino]acetate
CID 115538849
2-[[4-(dimethylamino)piperidine-1-carbonyl]-prop-2-enylamino]acetic acid
CID 79275611
N-benzyl-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide
CID 17027116
2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)-prop-2-enylamino]acetic acid
CID 102629017
2-[[cyclopropyl(propyl)carbamoyl]-prop-2-enylamino]acetic acid
CID 79276905

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylsulfonylpiperidine-4-carbonyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(1-ethylsulfonylpiperidine-4-carbonyl)-prop-2-enylamino]acetic acid (CID 79262829) is 2-[(1-ethylsulfonylpiperidine-4-carbonyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(1-ethylsulfonylpiperidine-4-carbonyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(1-ethylsulfonylpiperidine-4-carbonyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)C1CCN(S(=O)(=O)CC)CC1.
What is the InChIKey of 2-[(1-ethylsulfonylpiperidine-4-carbonyl)-prop-2-enylamino]acetic acid?
The InChIKey is ORHPQQOZYRWAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-3-7-14(10-12(16)17)13(18)11-5-8-15(9-6-11)21(19,20)4-2/h3,11H,1,4-10H2,2H3,(H,16,17).
What are the key properties of 2-[(1-ethylsulfonylpiperidine-4-carbonyl)-prop-2-enylamino]acetic acid?
2-[(1-ethylsulfonylpiperidine-4-carbonyl)-prop-2-enylamino]acetic acid has a molecular weight of 318.40 g/mol, XLogP of 0.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylsulfonylpiperidine-4-carbonyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79262829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).