2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-ynylamino]acetic acid

C14H13N3O3 — CID 79284633

IUPAC2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1nnc(-c2ccccc2)o1
InChIInChI=1S/C14H13N3O3/c1-2-8-17(10-13(18)19)9-12-15-16-14(20-12)11-6-4-3-5-7-11/h1,3-7H,8-10H2,(H,18,19)
InChIKeyPRKORZVYODHJEQ-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.26
Rot. Bonds6

About 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-ynylamino]acetic acid

2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-ynylamino]acetic acid (PubChem CID 79284633) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-ynylamino]acetic acid
PubChem CID79284633
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1nnc(-c2ccccc2)o1
InChIInChI=1S/C14H13N3O3/c1-2-8-17(10-13(18)19)9-12-15-16-14(20-12)11-6-4-3-5-7-11/h1,3-7H,8-10H2,(H,18,19)
InChIKeyPRKORZVYODHJEQ-UHFFFAOYSA-N
XLogP1.26
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide
CID 34161725
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
ethyl N-[2-[ethyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetyl]carbamate
CID 8799683
2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid
CID 79272513
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid
CID 79269993
1-[ethyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]-2-methylpropan-2-ol
CID 78962464
2-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]acetic acid
CID 61008533
2-[prop-2-ynyl(quinolin-4-ylmethyl)amino]acetic acid
CID 79284539
N-methyl-N-[[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 162418406
2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79274704
2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(3-prop-2-ynoxyphenyl)methanamine
CID 155823058
2-[prop-2-enyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid
CID 79275615

Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-ynylamino]acetic acid (CID 79284633) is 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)Cc1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-ynylamino]acetic acid?
The InChIKey is PRKORZVYODHJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-2-8-17(10-13(18)19)9-12-15-16-14(20-12)11-6-4-3-5-7-11/h1,3-7H,8-10H2,(H,18,19).
What are the key properties of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-ynylamino]acetic acid?
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-ynylamino]acetic acid has a molecular weight of 271.28 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79284633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).