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

C19H31NO4 — CID 58091396

IUPAC(2S)-2-cyclohexyl-4-oxo-4-[(3S)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid
SMILESC=CCCCO[C@H]1CCN(C(=O)C[C@H](C(=O)O)C2CCCCC2)C1
InChIInChI=1S/C19H31NO4/c1-2-3-7-12-24-16-10-11-20(14-16)18(21)13-17(19(22)23)15-8-5-4-6-9-15/h2,15-17H,1,3-14H2,(H,22,23)/t16-,17-/m0/s1
InChIKeyKFJLDOPQPJDWRR-IRXDYDNUSA-N
MW337.46 g/mol
LogP3.24
Rot. Bonds9

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

(2S)-2-cyclohexyl-4-oxo-4-[(3S)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid (PubChem CID 58091396) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-4-oxo-4-[(3S)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-4-oxo-4-[(3S)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid
PubChem CID58091396
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name(2S)-2-cyclohexyl-4-oxo-4-[(3S)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid
SMILESC=CCCCO[C@H]1CCN(C(=O)C[C@H](C(=O)O)C2CCCCC2)C1
InChIInChI=1S/C19H31NO4/c1-2-3-7-12-24-16-10-11-20(14-16)18(21)13-17(19(22)23)15-8-5-4-6-9-15/h2,15-17H,1,3-14H2,(H,22,23)/t16-,17-/m0/s1
InChIKeyKFJLDOPQPJDWRR-IRXDYDNUSA-N
XLogP3.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-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-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
(2S)-2-cyclopentyl-4-oxo-4-[(3S)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid
CID 58091426
(2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid
CID 58091444
(2S)-2-cyclohexyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid
CID 58091446

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-4-oxo-4-[(3S)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-cyclohexyl-4-oxo-4-[(3S)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid (CID 58091396) is (2S)-2-cyclohexyl-4-oxo-4-[(3S)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-4-oxo-4-[(3S)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-cyclohexyl-4-oxo-4-[(3S)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid is C=CCCCO[C@H]1CCN(C(=O)C[C@H](C(=O)O)C2CCCCC2)C1.
What is the InChIKey of (2S)-2-cyclohexyl-4-oxo-4-[(3S)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid?
The InChIKey is KFJLDOPQPJDWRR-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H31NO4/c1-2-3-7-12-24-16-10-11-20(14-16)18(21)13-17(19(22)23)15-8-5-4-6-9-15/h2,15-17H,1,3-14H2,(H,22,23)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-4-oxo-4-[(3S)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid?
(2S)-2-cyclohexyl-4-oxo-4-[(3S)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid has a molecular weight of 337.46 g/mol, XLogP of 3.24, 9 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-[(3S)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 58091396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).