2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid

C12H19N3O3 — CID 79284058

IUPAC2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N1CCC(N(C)C)C1
InChIInChI=1S/C12H19N3O3/c1-4-6-14(9-11(16)17)12(18)15-7-5-10(8-15)13(2)3/h1,10H,5-9H2,2-3H3,(H,16,17)
InChIKeySCGXJCSGUGNDTM-UHFFFAOYSA-N
MW253.30 g/mol
LogP-0.24
Rot. Bonds4

About 2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid

2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid (PubChem CID 79284058) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid
PubChem CID79284058
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N1CCC(N(C)C)C1
InChIInChI=1S/C12H19N3O3/c1-4-6-14(9-11(16)17)12(18)15-7-5-10(8-15)13(2)3/h1,10H,5-9H2,2-3H3,(H,16,17)
InChIKeySCGXJCSGUGNDTM-UHFFFAOYSA-N
XLogP-0.24
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 63548304
2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid
CID 79283292
2-[(2-ethylmorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid
CID 79283600
2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid
CID 79283806
2-[[4-(dimethylamino)piperidine-1-carbonyl]-prop-2-enylamino]acetic acid
CID 79275611
2-[(3-methylthiomorpholine-4-carbonyl)-prop-2-ynylamino]acetic acid
CID 79283937
1-[3-(dimethylamino)pyrrolidin-1-yl]hex-5-yn-1-one
CID 87057862
2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 79284254
2-[carboxymethyl-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]acetic acid
CID 112626900
2-[(3-hydroxypyrrolidine-1-carbonyl)-propylamino]acetic acid
CID 62944013
2-[2-methylpropyl-(3-methylpyrrolidine-1-carbonyl)amino]acetic acid
CID 63064206
2-[carboxymethyl-(3-propylpyrrolidine-1-carbonyl)amino]acetic acid
CID 113418333

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid (CID 79284058) is 2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)N1CCC(N(C)C)C1.
What is the InChIKey of 2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid?
The InChIKey is SCGXJCSGUGNDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-6-14(9-11(16)17)12(18)15-7-5-10(8-15)13(2)3/h1,10H,5-9H2,2-3H3,(H,16,17).
What are the key properties of 2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid?
2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid has a molecular weight of 253.30 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79284058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).