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

C17H27NO4 — CID 58091367

IUPAC(2S)-2-cyclopentyl-4-oxo-4-[(3S)-3-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanoic acid
SMILESC=CCOC[C@H]1CCN(C(=O)C[C@H](C(=O)O)C2CCCC2)C1
InChIInChI=1S/C17H27NO4/c1-2-9-22-12-13-7-8-18(11-13)16(19)10-15(17(20)21)14-5-3-4-6-14/h2,13-15H,1,3-12H2,(H,20,21)/t13-,15-/m0/s1
InChIKeyCHTLPALBLWKNEX-ZFWWWQNUSA-N
MW309.41 g/mol
LogP2.32
Rot. Bonds8

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

(2S)-2-cyclopentyl-4-oxo-4-[(3S)-3-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanoic acid (PubChem CID 58091367) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-4-oxo-4-[(3S)-3-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclopentyl-4-oxo-4-[(3S)-3-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanoic acid
PubChem CID58091367
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name(2S)-2-cyclopentyl-4-oxo-4-[(3S)-3-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanoic acid
SMILESC=CCOC[C@H]1CCN(C(=O)C[C@H](C(=O)O)C2CCCC2)C1
InChIInChI=1S/C17H27NO4/c1-2-9-22-12-13-7-8-18(11-13)16(19)10-15(17(20)21)14-5-3-4-6-14/h2,13-15H,1,3-12H2,(H,20,21)/t13-,15-/m0/s1
InChIKeyCHTLPALBLWKNEX-ZFWWWQNUSA-N
XLogP2.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopentyl-4-oxo-4-[(3S)-3-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-cyclopentyl-4-oxo-4-[(3S)-3-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanoic acid (CID 58091367) is (2S)-2-cyclopentyl-4-oxo-4-[(3S)-3-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-cyclopentyl-4-oxo-4-[(3S)-3-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-cyclopentyl-4-oxo-4-[(3S)-3-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanoic acid is C=CCOC[C@H]1CCN(C(=O)C[C@H](C(=O)O)C2CCCC2)C1.
What is the InChIKey of (2S)-2-cyclopentyl-4-oxo-4-[(3S)-3-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanoic acid?
The InChIKey is CHTLPALBLWKNEX-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H27NO4/c1-2-9-22-12-13-7-8-18(11-13)16(19)10-15(17(20)21)14-5-3-4-6-14/h2,13-15H,1,3-12H2,(H,20,21)/t13-,15-/m0/s1.
What are the key properties of (2S)-2-cyclopentyl-4-oxo-4-[(3S)-3-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanoic acid?
(2S)-2-cyclopentyl-4-oxo-4-[(3S)-3-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanoic acid has a molecular weight of 309.41 g/mol, XLogP of 2.32, 8 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-[(3S)-3-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 58091367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).