1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid

C16H17NO4 — CID 119166204

IUPAC1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid
SMILESC#CCOc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H17NO4/c1-2-11-21-14-5-3-12(4-6-14)15(18)17-9-7-13(8-10-17)16(19)20/h1,3-6,13H,7-11H2,(H,19,20)
InChIKeyMBKGFOASFSEFDC-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.64
Rot. Bonds4

About 1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid

1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid (PubChem CID 119166204) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid
PubChem CID119166204
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid
SMILESC#CCOc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H17NO4/c1-2-11-21-14-5-3-12(4-6-14)15(18)17-9-7-13(8-10-17)16(19)20/h1,3-6,13H,7-11H2,(H,19,20)
InChIKeyMBKGFOASFSEFDC-UHFFFAOYSA-N
XLogP1.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.64
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-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid
CID 119178054
1-[4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793764
4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid
CID 119239020
1-[4-(pyridin-4-ylmethoxy)benzoyl]piperidine-4-carboxylic acid
CID 119349671
(4-prop-2-ynoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 122142328
[4-(2-fluorophenyl)piperazin-1-yl]-(4-prop-2-ynoxyphenyl)methanone
CID 6471948
1-[4-(4-fluorophenoxy)benzoyl]piperidine-4-carboxylic acid
CID 45341289
1-(4-propan-2-yloxybenzoyl)piperidine-4-carboxylic acid
CID 17200636
1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid
CID 16771876
[(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4-prop-2-ynoxyphenyl)methanone
CID 97306180
(3R)-1-[4-(phenoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 125135118
2,2-dimethyl-3-[(3S)-1-(4-prop-2-ynoxybenzoyl)piperidin-3-yl]propanamide
CID 125144581

Frequently Asked Questions

What is the IUPAC name of 1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid (CID 119166204) is 1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid is C#CCOc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid?
The InChIKey is MBKGFOASFSEFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-2-11-21-14-5-3-12(4-6-14)15(18)17-9-7-13(8-10-17)16(19)20/h1,3-6,13H,7-11H2,(H,19,20).
What are the key properties of 1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid?
1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 119166204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).