2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid

C18H25NO3 — CID 91940835

IUPAC2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid
SMILESCCCC=CC(C(=O)O)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C18H25NO3/c1-2-3-5-10-16(17(20)21)19-13-11-18(22,12-14-19)15-8-6-4-7-9-15/h4-10,16,22H,2-3,11-14H2,1H3,(H,20,21)
InChIKeyNIRGZCUIHKAVDQ-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.78
Rot. Bonds6

About 2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid

2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid (PubChem CID 91940835) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid.

Molecular Properties

Compound Name2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid
PubChem CID91940835
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid
SMILESCCCC=CC(C(=O)O)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C18H25NO3/c1-2-3-5-10-16(17(20)21)19-13-11-18(22,12-14-19)15-8-6-4-7-9-15/h4-10,16,22H,2-3,11-14H2,1H3,(H,20,21)
InChIKeyNIRGZCUIHKAVDQ-UHFFFAOYSA-N
XLogP2.78
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-phenylbut-3-enoic acid
CID 10177259
(E,2R)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)hept-3-enoic acid
CID 97207949
1-[1-[amino(methyl)amino]ethyl]-4-phenylpiperidin-4-ol
CID 57010939
2-ethyl-4-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)benzoic acid
CID 68967663
(2R)-2-(3,4-dimethoxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
CID 97189870
(2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
CID 97191995
4-hydroxy-4-phenyl-N-(2-propylsulfanylethyl)piperidine-1-carboxamide
CID 122559873
2,2-difluoro-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
CID 164851654
2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-2-methylphenyl)acetic acid
CID 72907311
1-methylsulfonyl-4-phenylpiperidin-4-ol
CID 90920425
methyl 4-(4-hydroxy-4-phenylpiperidin-1-yl)butanoate
CID 122138914
methyl 3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropanoate
CID 134069306

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid?
The IUPAC name of 2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid (CID 91940835) is 2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid.
What is the SMILES notation for 2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid?
The canonical SMILES for 2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid is CCCC=CC(C(=O)O)N1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of 2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid?
The InChIKey is NIRGZCUIHKAVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-2-3-5-10-16(17(20)21)19-13-11-18(22,12-14-19)15-8-6-4-7-9-15/h4-10,16,22H,2-3,11-14H2,1H3,(H,20,21).
What are the key properties of 2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid?
2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid has a molecular weight of 303.40 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-phenylpiperidin-1-yl)hept-3-enoic acid is sourced from PubChem (CID 91940835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).