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

C18H29NO4 — CID 58091444

IUPAC(2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid
SMILESC=CCCCO[C@@H]1CCN(C(=O)CC(C(=O)O)C2CCCC2)C1
InChIInChI=1S/C18H29NO4/c1-2-3-6-11-23-15-9-10-19(13-15)17(20)12-16(18(21)22)14-7-4-5-8-14/h2,14-16H,1,3-13H2,(H,21,22)/t15-,16?/m1/s1
InChIKeyGIGQYWHMCPJFNL-AAFJCEBUSA-N
MW323.43 g/mol
LogP2.85
Rot. Bonds9

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

(2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid (PubChem CID 58091444) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid
PubChem CID58091444
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name(2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid
SMILESC=CCCCO[C@@H]1CCN(C(=O)CC(C(=O)O)C2CCCC2)C1
InChIInChI=1S/C18H29NO4/c1-2-3-6-11-23-15-9-10-19(13-15)17(20)12-16(18(21)22)14-7-4-5-8-14/h2,14-16H,1,3-13H2,(H,21,22)/t15-,16?/m1/s1
InChIKeyGIGQYWHMCPJFNL-AAFJCEBUSA-N
XLogP2.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-cyclopentyl-4-oxo-4-[(3S)-3-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanoic acid
CID 58091367
(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-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
(2S)-2-cyclopentyl-4-oxo-4-[(2S)-2-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanoic acid
CID 58091418
(2S)-2-cyclopentyl-4-oxo-4-[(3S)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid
CID 58091426
(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-cyclopentyl-4-oxo-4-[(3R)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid (CID 58091444) is (2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid is C=CCCCO[C@@H]1CCN(C(=O)CC(C(=O)O)C2CCCC2)C1.
What is the InChIKey of (2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid?
The InChIKey is GIGQYWHMCPJFNL-AAFJCEBUSA-N. The full InChI is InChI=1S/C18H29NO4/c1-2-3-6-11-23-15-9-10-19(13-15)17(20)12-16(18(21)22)14-7-4-5-8-14/h2,14-16H,1,3-13H2,(H,21,22)/t15-,16?/m1/s1.
What are the key properties of (2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid?
(2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid has a molecular weight of 323.43 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-pent-4-enoxypyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 58091444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).