(2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoic acid

C18H29NO4 — CID 58091358

IUPAC(2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoic acid
SMILESC=CCOC1CCCN(C(=O)CC(C(=O)O)C2CCCCC2)C1
InChIInChI=1S/C18H29NO4/c1-2-11-23-15-9-6-10-19(13-15)17(20)12-16(18(21)22)14-7-4-3-5-8-14/h2,14-16H,1,3-13H2,(H,21,22)
InChIKeyLLYPJZFLWLAPFP-UHFFFAOYSA-N
MW323.43 g/mol
LogP2.85
Rot. Bonds7

About (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoic acid

(2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoic acid (PubChem CID 58091358) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoic acid
PubChem CID58091358
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name(2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoic acid
SMILESC=CCOC1CCCN(C(=O)CC(C(=O)O)C2CCCCC2)C1
InChIInChI=1S/C18H29NO4/c1-2-11-23-15-9-6-10-19(13-15)17(20)12-16(18(21)22)14-7-4-3-5-8-14/h2,14-16H,1,3-13H2,(H,21,22)
InChIKeyLLYPJZFLWLAPFP-UHFFFAOYSA-N
XLogP2.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.85
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-Cyclohexylmethyl-4-morpholin-4-yl-4-oxobutyric acid
CID 21899834
2-(2-Cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanoic acid
CID 22053986
(2S)-2-cyclohexyl-4-oxo-4-[(3R)-3-prop-2-enoxypiperidin-1-yl]butanoic acid
CID 58091351
(2S)-2-cyclohexyl-4-oxo-4-[(3S)-3-prop-2-enoxypiperidin-1-yl]butanoic acid
CID 58091354
methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate
CID 58091368
(2S)-2-cyclohexyl-4-oxo-4-(4-pent-4-enoxypiperidin-1-yl)butanoic acid
CID 58091374
(2S)-2-cyclohexyl-4-oxo-4-(3-pent-4-enoxyazetidin-1-yl)butanoic acid
CID 58091381
(2S)-2-cyclopentyl-4-oxo-4-(3-pent-4-enoxypiperidin-1-yl)butanoic acid
CID 58091392
(2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid
CID 58091395
(2S)-2-cyclohexyl-4-oxo-4-[(3S)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid
CID 58091396
(2S)-2-cyclohexyl-4-oxo-4-[(3S)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid
CID 58091406
(2S)-2-cyclopentyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoic acid
CID 58091413

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoic acid?
The IUPAC name of (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoic acid (CID 58091358) is (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoic acid?
The canonical SMILES for (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoic acid is C=CCOC1CCCN(C(=O)CC(C(=O)O)C2CCCCC2)C1.
What is the InChIKey of (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoic acid?
The InChIKey is LLYPJZFLWLAPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-2-11-23-15-9-6-10-19(13-15)17(20)12-16(18(21)22)14-7-4-3-5-8-14/h2,14-16H,1,3-13H2,(H,21,22).
What are the key properties of (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoic acid?
(2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoic acid has a molecular weight of 323.43 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoic acid is sourced from PubChem (CID 58091358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).