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

C16H25NO4 — CID 58091395

IUPAC(2S)-2-cyclopentyl-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)C2CCCC2)C1
InChIInChI=1S/C16H25NO4/c1-2-9-21-13-7-8-17(11-13)15(18)10-14(16(19)20)12-5-3-4-6-12/h2,12-14H,1,3-11H2,(H,19,20)/t13-,14+/m1/s1
InChIKeyOTHSSGNOHRUHDK-KGLIPLIRSA-N
MW295.38 g/mol
LogP2.07
Rot. Bonds7

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

(2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid (PubChem CID 58091395) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid
PubChem CID58091395
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(2S)-2-cyclopentyl-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)C2CCCC2)C1
InChIInChI=1S/C16H25NO4/c1-2-9-21-13-7-8-17(11-13)15(18)10-14(16(19)20)12-5-3-4-6-12/h2,12-14H,1,3-11H2,(H,19,20)/t13-,14+/m1/s1
InChIKeyOTHSSGNOHRUHDK-KGLIPLIRSA-N
XLogP2.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid (CID 58091395) is (2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-cyclopentyl-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)C2CCCC2)C1.
What is the InChIKey of (2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid?
The InChIKey is OTHSSGNOHRUHDK-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H25NO4/c1-2-9-21-13-7-8-17(11-13)15(18)10-14(16(19)20)12-5-3-4-6-12/h2,12-14H,1,3-11H2,(H,19,20)/t13-,14+/m1/s1.
What are the key properties of (2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid?
(2S)-2-cyclopentyl-4-oxo-4-[(3R)-3-prop-2-enoxypyrrolidin-1-yl]butanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.07, 7 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-prop-2-enoxypyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 58091395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).