(E)-2-[(Z)-3-[(4-fluoro-1-propanoylpyrrolidin-2-yl)methoxy]prop-1-enyl]pent-2-enoic acid

C16H24FNO4 — CID 142036620

IUPAC(E)-2-[(Z)-3-[(4-fluoro-1-propanoylpyrrolidin-2-yl)methoxy]prop-1-enyl]pent-2-enoic acid
SMILESCC/C=C(\C=C/COCC1CC(F)CN1C(=O)CC)C(=O)O
InChIInChI=1S/C16H24FNO4/c1-3-6-12(16(20)21)7-5-8-22-11-14-9-13(17)10-18(14)15(19)4-2/h5-7,13-14H,3-4,8-11H2,1-2H3,(H,20,21)/b7-5-,12-6+
InChIKeySUSJKLXPKWPAJM-NFWBANDSSA-N
MW313.37 g/mol
LogP2.33
Rot. Bonds8

About (E)-2-[(Z)-3-[(4-fluoro-1-propanoylpyrrolidin-2-yl)methoxy]prop-1-enyl]pent-2-enoic acid

(E)-2-[(Z)-3-[(4-fluoro-1-propanoylpyrrolidin-2-yl)methoxy]prop-1-enyl]pent-2-enoic acid (PubChem CID 142036620) has the molecular formula C16H24FNO4 and a molecular weight of 313.37 g/mol. Its IUPAC name is (E)-2-[(Z)-3-[(4-fluoro-1-propanoylpyrrolidin-2-yl)methoxy]prop-1-enyl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(Z)-3-[(4-fluoro-1-propanoylpyrrolidin-2-yl)methoxy]prop-1-enyl]pent-2-enoic acid
PubChem CID142036620
Molecular FormulaC16H24FNO4
Molecular Weight313.37 g/mol
Exact Mass313.17
IUPAC Name(E)-2-[(Z)-3-[(4-fluoro-1-propanoylpyrrolidin-2-yl)methoxy]prop-1-enyl]pent-2-enoic acid
SMILESCC/C=C(\C=C/COCC1CC(F)CN1C(=O)CC)C(=O)O
InChIInChI=1S/C16H24FNO4/c1-3-6-12(16(20)21)7-5-8-22-11-14-9-13(17)10-18(14)15(19)4-2/h5-7,13-14H,3-4,8-11H2,1-2H3,(H,20,21)/b7-5-,12-6+
InChIKeySUSJKLXPKWPAJM-NFWBANDSSA-N
XLogP2.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(Z)-3-[(4-fluoro-1-propanoylpyrrolidin-2-yl)methoxy]prop-1-enyl]pent-2-enoic acid?
The IUPAC name of (E)-2-[(Z)-3-[(4-fluoro-1-propanoylpyrrolidin-2-yl)methoxy]prop-1-enyl]pent-2-enoic acid (CID 142036620) is (E)-2-[(Z)-3-[(4-fluoro-1-propanoylpyrrolidin-2-yl)methoxy]prop-1-enyl]pent-2-enoic acid.
What is the SMILES notation for (E)-2-[(Z)-3-[(4-fluoro-1-propanoylpyrrolidin-2-yl)methoxy]prop-1-enyl]pent-2-enoic acid?
The canonical SMILES for (E)-2-[(Z)-3-[(4-fluoro-1-propanoylpyrrolidin-2-yl)methoxy]prop-1-enyl]pent-2-enoic acid is CC/C=C(\C=C/COCC1CC(F)CN1C(=O)CC)C(=O)O.
What is the InChIKey of (E)-2-[(Z)-3-[(4-fluoro-1-propanoylpyrrolidin-2-yl)methoxy]prop-1-enyl]pent-2-enoic acid?
The InChIKey is SUSJKLXPKWPAJM-NFWBANDSSA-N. The full InChI is InChI=1S/C16H24FNO4/c1-3-6-12(16(20)21)7-5-8-22-11-14-9-13(17)10-18(14)15(19)4-2/h5-7,13-14H,3-4,8-11H2,1-2H3,(H,20,21)/b7-5-,12-6+.
What are the key properties of (E)-2-[(Z)-3-[(4-fluoro-1-propanoylpyrrolidin-2-yl)methoxy]prop-1-enyl]pent-2-enoic acid?
(E)-2-[(Z)-3-[(4-fluoro-1-propanoylpyrrolidin-2-yl)methoxy]prop-1-enyl]pent-2-enoic acid has a molecular weight of 313.37 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(Z)-3-[(4-fluoro-1-propanoylpyrrolidin-2-yl)methoxy]prop-1-enyl]pent-2-enoic acid is sourced from PubChem (CID 142036620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).