2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid

C12H18N2O4 — CID 79284254

IUPAC2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N1CCCCC1CO
InChIInChI=1S/C12H18N2O4/c1-2-6-13(8-11(16)17)12(18)14-7-4-3-5-10(14)9-15/h1,10,15H,3-9H2,(H,16,17)
InChIKeyYUZXLFSXCQEQCM-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.03
Rot. Bonds4

About 2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid

2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid (PubChem CID 79284254) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid
PubChem CID79284254
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N1CCCCC1CO
InChIInChI=1S/C12H18N2O4/c1-2-6-13(8-11(16)17)12(18)14-7-4-3-5-10(14)9-15/h1,10,15H,3-9H2,(H,16,17)
InChIKeyYUZXLFSXCQEQCM-UHFFFAOYSA-N
XLogP-0.03
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 63065796
2-[tert-butyl-[2-(hydroxymethyl)piperidine-1-carbonyl]amino]acetic acid
CID 79256836
2-[butan-2-yl-[2-(hydroxymethyl)piperidine-1-carbonyl]amino]acetic acid
CID 61407553
2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid
CID 79284149
2-[(2-amino-2-oxoethyl)-[2-(2-hydroxyethyl)piperidine-1-carbonyl]amino]acetic acid
CID 107437737
2-[propyl-(2-propylpiperidine-1-carbonyl)amino]acetic acid
CID 83055974
2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 107223969
2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid
CID 79283292
2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 79284058
2-[(2-carbamoylpiperidine-1-carbonyl)-(carboxymethyl)amino]acetic acid
CID 63645478
2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid
CID 79278285
2-[cyclopropylmethyl-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]acetic acid
CID 62889383

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid (CID 79284254) is 2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)N1CCCCC1CO.
What is the InChIKey of 2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid?
The InChIKey is YUZXLFSXCQEQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-2-6-13(8-11(16)17)12(18)14-7-4-3-5-10(14)9-15/h1,10,15H,3-9H2,(H,16,17).
What are the key properties of 2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid?
2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid has a molecular weight of 254.29 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79284254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).