(2S)-2-cyclohexyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid

C17H27NO4 — CID 58091446

IUPAC(2S)-2-cyclohexyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid
SMILESC=CCO[C@@H]1CCN(C(=O)C[C@H](C(=O)O)C2CCCCC2)C1
InChIInChI=1S/C17H27NO4/c1-2-10-22-14-8-9-18(12-14)16(19)11-15(17(20)21)13-6-4-3-5-7-13/h2,13-15H,1,3-12H2,(H,20,21)/t14-,15+/m1/s1
InChIKeyZJUZEUNLGDKTCC-CABCVRRESA-N
MW309.41 g/mol
LogP2.46
Rot. Bonds7

About (2S)-2-cyclohexyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid

(2S)-2-cyclohexyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid (PubChem CID 58091446) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid
PubChem CID58091446
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name(2S)-2-cyclohexyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid
SMILESC=CCO[C@@H]1CCN(C(=O)C[C@H](C(=O)O)C2CCCCC2)C1
InChIInChI=1S/C17H27NO4/c1-2-10-22-14-8-9-18(12-14)16(19)11-15(17(20)21)13-6-4-3-5-7-13/h2,13-15H,1,3-12H2,(H,20,21)/t14-,15+/m1/s1
InChIKeyZJUZEUNLGDKTCC-CABCVRRESA-N
XLogP2.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.46
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

(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
(2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoic acid
CID 58091358
(2S)-2-cyclopentyl-4-oxo-4-[(3S)-3-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanoic acid
CID 58091367
methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate
CID 58091368
(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-cyclopentyl-4-oxo-4-[(2R)-2-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanoic acid
CID 58091400
(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-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-cyclohexyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid (CID 58091446) is (2S)-2-cyclohexyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-cyclohexyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid is C=CCO[C@@H]1CCN(C(=O)C[C@H](C(=O)O)C2CCCCC2)C1.
What is the InChIKey of (2S)-2-cyclohexyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid?
The InChIKey is ZJUZEUNLGDKTCC-CABCVRRESA-N. The full InChI is InChI=1S/C17H27NO4/c1-2-10-22-14-8-9-18(12-14)16(19)11-15(17(20)21)13-6-4-3-5-7-13/h2,13-15H,1,3-12H2,(H,20,21)/t14-,15+/m1/s1.
What are the key properties of (2S)-2-cyclohexyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid?
(2S)-2-cyclohexyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid has a molecular weight of 309.41 g/mol, XLogP of 2.46, 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-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 58091446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).