2-[4-(1-prop-2-enoxycarbonylpiperidin-4-yl)phenyl]acetic acid

C17H21NO4 — CID 166000959

IUPAC2-[4-(1-prop-2-enoxycarbonylpiperidin-4-yl)phenyl]acetic acid
SMILESC=CCOC(=O)N1CCC(c2ccc(CC(=O)O)cc2)CC1
InChIInChI=1S/C17H21NO4/c1-2-11-22-17(21)18-9-7-15(8-10-18)14-5-3-13(4-6-14)12-16(19)20/h2-6,15H,1,7-12H2,(H,19,20)
InChIKeyNLZWMPBGFPHUGT-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.82
Rot. Bonds5

About 2-[4-(1-prop-2-enoxycarbonylpiperidin-4-yl)phenyl]acetic acid

2-[4-(1-prop-2-enoxycarbonylpiperidin-4-yl)phenyl]acetic acid (PubChem CID 166000959) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[4-(1-prop-2-enoxycarbonylpiperidin-4-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-prop-2-enoxycarbonylpiperidin-4-yl)phenyl]acetic acid
PubChem CID166000959
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-[4-(1-prop-2-enoxycarbonylpiperidin-4-yl)phenyl]acetic acid
SMILESC=CCOC(=O)N1CCC(c2ccc(CC(=O)O)cc2)CC1
InChIInChI=1S/C17H21NO4/c1-2-11-22-17(21)18-9-7-15(8-10-18)14-5-3-13(4-6-14)12-16(19)20/h2-6,15H,1,7-12H2,(H,19,20)
InChIKeyNLZWMPBGFPHUGT-UHFFFAOYSA-N
XLogP2.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cycloheptylphenyl)acetic acid
CID 21484425
tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
CID 89449291
benzyl 4-(4-carbamoylphenyl)piperidine-1-carboxylate
CID 146167876
ethyl 4-[2-(4-cyclohexylphenyl)acetyl]piperazine-1-carboxylate
CID 110803487
3-phenyl-3-(1-prop-2-enoxycarbonylpiperidin-4-yl)propanoic acid
CID 167722036
prop-2-enyl 4-iodopiperidine-1-carboxylate
CID 130407658
2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid
CID 71267155
2-[4-[1-(4-phenylmethoxycarbonylhexanoyl)piperidin-4-yl]phenyl]acetic acid
CID 123452110
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid
CID 66870234
butyl 4-(4-aminophenyl)piperidine-1-carboxylate
CID 90886963

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-prop-2-enoxycarbonylpiperidin-4-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(1-prop-2-enoxycarbonylpiperidin-4-yl)phenyl]acetic acid (CID 166000959) is 2-[4-(1-prop-2-enoxycarbonylpiperidin-4-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(1-prop-2-enoxycarbonylpiperidin-4-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(1-prop-2-enoxycarbonylpiperidin-4-yl)phenyl]acetic acid is C=CCOC(=O)N1CCC(c2ccc(CC(=O)O)cc2)CC1.
What is the InChIKey of 2-[4-(1-prop-2-enoxycarbonylpiperidin-4-yl)phenyl]acetic acid?
The InChIKey is NLZWMPBGFPHUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-11-22-17(21)18-9-7-15(8-10-18)14-5-3-13(4-6-14)12-16(19)20/h2-6,15H,1,7-12H2,(H,19,20).
What are the key properties of 2-[4-(1-prop-2-enoxycarbonylpiperidin-4-yl)phenyl]acetic acid?
2-[4-(1-prop-2-enoxycarbonylpiperidin-4-yl)phenyl]acetic acid has a molecular weight of 303.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-prop-2-enoxycarbonylpiperidin-4-yl)phenyl]acetic acid is sourced from PubChem (CID 166000959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).