2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid

C17H19NO4 — CID 119178054

IUPAC2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid
SMILESC#CCOc1ccc(C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C17H19NO4/c1-2-11-22-15-5-3-14(4-6-15)17(21)18-9-7-13(8-10-18)12-16(19)20/h1,3-6,13H,7-12H2,(H,19,20)
InChIKeyDDMKBNUEQPMHHF-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.03
Rot. Bonds5

About 2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid

2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid (PubChem CID 119178054) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid
PubChem CID119178054
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid
SMILESC#CCOc1ccc(C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C17H19NO4/c1-2-11-22-15-5-3-14(4-6-15)17(21)18-9-7-13(8-10-18)12-16(19)20/h1,3-6,13H,7-12H2,(H,19,20)
InChIKeyDDMKBNUEQPMHHF-UHFFFAOYSA-N
XLogP2.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.03
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

1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid
CID 119166204
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
2-[1-(4-hydroxybenzoyl)piperidin-4-yl]acetic acid
CID 79614725
2-[1-(4-iodobenzoyl)piperidin-4-yl]acetic acid
CID 78980430
2-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetic acid
CID 79615008
(4-prop-2-ynoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 122142328
4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid
CID 119239020
2-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid
CID 79612502
2-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 79615240
[4-(2-fluorophenyl)piperazin-1-yl]-(4-prop-2-ynoxyphenyl)methanone
CID 6471948
2,2-dimethyl-3-[(3S)-1-(4-prop-2-ynoxybenzoyl)piperidin-3-yl]propanamide
CID 125144581
[4-(cyclopropylmethoxy)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645875

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid (CID 119178054) is 2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid is C#CCOc1ccc(C(=O)N2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid?
The InChIKey is DDMKBNUEQPMHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-2-11-22-15-5-3-14(4-6-15)17(21)18-9-7-13(8-10-18)12-16(19)20/h1,3-6,13H,7-12H2,(H,19,20).
What are the key properties of 2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid?
2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid has a molecular weight of 301.34 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).