3-phenyl-3-(1-prop-2-enoxycarbonylpiperidin-4-yl)propanoic acid

C18H23NO4 — CID 167722036

IUPAC3-phenyl-3-(1-prop-2-enoxycarbonylpiperidin-4-yl)propanoic acid
SMILESC=CCOC(=O)N1CCC(C(CC(=O)O)c2ccccc2)CC1
InChIInChI=1S/C18H23NO4/c1-2-12-23-18(22)19-10-8-15(9-11-19)16(13-17(20)21)14-6-4-3-5-7-14/h2-7,15-16H,1,8-13H2,(H,20,21)
InChIKeyKIBTWNDJCGPJKX-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.28
Rot. Bonds6

About 3-phenyl-3-(1-prop-2-enoxycarbonylpiperidin-4-yl)propanoic acid

3-phenyl-3-(1-prop-2-enoxycarbonylpiperidin-4-yl)propanoic acid (PubChem CID 167722036) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-phenyl-3-(1-prop-2-enoxycarbonylpiperidin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-(1-prop-2-enoxycarbonylpiperidin-4-yl)propanoic acid
PubChem CID167722036
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name3-phenyl-3-(1-prop-2-enoxycarbonylpiperidin-4-yl)propanoic acid
SMILESC=CCOC(=O)N1CCC(C(CC(=O)O)c2ccccc2)CC1
InChIInChI=1S/C18H23NO4/c1-2-12-23-18(22)19-10-8-15(9-11-19)16(13-17(20)21)14-6-4-3-5-7-14/h2-7,15-16H,1,8-13H2,(H,20,21)
InChIKeyKIBTWNDJCGPJKX-UHFFFAOYSA-N
XLogP3.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.28
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

3-[1-(3-methoxyazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid
CID 166279188
3-[1-(3-cyanoazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid
CID 167959356
(3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid
CID 97456126
2-[4-(1-prop-2-enoxycarbonylpiperidin-4-yl)phenyl]acetic acid
CID 166000959
prop-2-enyl 4-iodopiperidine-1-carboxylate
CID 130407658
prop-2-enyl 4-(4-phenylbenzoyl)piperazine-1-carboxylate
CID 108567747
ethyl (3S)-3-cyclohexyl-3-phenylpropanoate
CID 125468052
prop-2-enyl 4-(4-phenoxybutanoylamino)piperidine-1-carboxylate
CID 108561202
prop-2-enyl 3-(benzhydrylideneamino)pyrrolidine-1-carboxylate
CID 20800570
ethyl 4-(1-phenylethylcarbamoyl)piperidine-1-carboxylate
CID 46798149
prop-2-enyl 4-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 108562791
prop-2-enyl 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 112627490

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-(1-prop-2-enoxycarbonylpiperidin-4-yl)propanoic acid?
The IUPAC name of 3-phenyl-3-(1-prop-2-enoxycarbonylpiperidin-4-yl)propanoic acid (CID 167722036) is 3-phenyl-3-(1-prop-2-enoxycarbonylpiperidin-4-yl)propanoic acid.
What is the SMILES notation for 3-phenyl-3-(1-prop-2-enoxycarbonylpiperidin-4-yl)propanoic acid?
The canonical SMILES for 3-phenyl-3-(1-prop-2-enoxycarbonylpiperidin-4-yl)propanoic acid is C=CCOC(=O)N1CCC(C(CC(=O)O)c2ccccc2)CC1.
What is the InChIKey of 3-phenyl-3-(1-prop-2-enoxycarbonylpiperidin-4-yl)propanoic acid?
The InChIKey is KIBTWNDJCGPJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-12-23-18(22)19-10-8-15(9-11-19)16(13-17(20)21)14-6-4-3-5-7-14/h2-7,15-16H,1,8-13H2,(H,20,21).
What are the key properties of 3-phenyl-3-(1-prop-2-enoxycarbonylpiperidin-4-yl)propanoic acid?
3-phenyl-3-(1-prop-2-enoxycarbonylpiperidin-4-yl)propanoic acid has a molecular weight of 317.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-(1-prop-2-enoxycarbonylpiperidin-4-yl)propanoic acid is sourced from PubChem (CID 167722036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).