2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid

C13H20N2O3 — CID 79283292

IUPAC2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N1CCC(C)(C)CC1
InChIInChI=1S/C13H20N2O3/c1-4-7-15(10-11(16)17)12(18)14-8-5-13(2,3)6-9-14/h1H,5-10H2,2-3H3,(H,16,17)
InChIKeyMSGPBOPGZUMXJX-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.25
Rot. Bonds3

About 2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid

2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid (PubChem CID 79283292) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid
PubChem CID79283292
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N1CCC(C)(C)CC1
InChIInChI=1S/C13H20N2O3/c1-4-7-15(10-11(16)17)12(18)14-8-5-13(2,3)6-9-14/h1H,5-10H2,2-3H3,(H,16,17)
InChIKeyMSGPBOPGZUMXJX-UHFFFAOYSA-N
XLogP1.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl-(4,4-dimethylpiperidine-1-carbonyl)amino]acetic acid
CID 63645830
2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid
CID 79283806
2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 79284058
2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 107223969
2-[(2-ethylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid
CID 79283600
2-[carboxymethyl-(4,4-diethylpiperidine-1-carbonyl)amino]acetic acid
CID 63646841
2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
CID 107457557
2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 81115479
2-[(4,4-diethylpiperidine-1-carbonyl)-propylamino]acetic acid
CID 63161983
2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 79284254
2-[ethyl(pyrrolidine-1-carbonyl)amino]acetic acid
CID 61187489
N-propyl-N-prop-2-ynylpyrrolidine-1-carboxamide
CID 78969952

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid (CID 79283292) is 2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)N1CCC(C)(C)CC1.
What is the InChIKey of 2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid?
The InChIKey is MSGPBOPGZUMXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-7-15(10-11(16)17)12(18)14-8-5-13(2,3)6-9-14/h1H,5-10H2,2-3H3,(H,16,17).
What are the key properties of 2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid?
2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid has a molecular weight of 252.31 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).