(E)-5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pent-2-enoic acid

C15H24FNO5 — CID 69416175

IUPAC(E)-5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pent-2-enoic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COCC/C=C/C(=O)O
InChIInChI=1S/C15H24FNO5/c1-15(2,3)22-14(20)17-9-11(16)8-12(17)10-21-7-5-4-6-13(18)19/h4,6,11-12H,5,7-10H2,1-3H3,(H,18,19)/b6-4+/t11-,12-/m0/s1
InChIKeyAKJPLALFVMPIOD-JZYUNNQISA-N
MW317.36 g/mol
LogP2.38
Rot. Bonds6

About (E)-5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pent-2-enoic acid

(E)-5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pent-2-enoic acid (PubChem CID 69416175) has the molecular formula C15H24FNO5 and a molecular weight of 317.36 g/mol. Its IUPAC name is (E)-5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pent-2-enoic acid
PubChem CID69416175
Molecular FormulaC15H24FNO5
Molecular Weight317.36 g/mol
Exact Mass317.16
IUPAC Name(E)-5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pent-2-enoic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COCC/C=C/C(=O)O
InChIInChI=1S/C15H24FNO5/c1-15(2,3)22-14(20)17-9-11(16)8-12(17)10-21-7-5-4-6-13(18)19/h4,6,11-12H,5,7-10H2,1-3H3,(H,18,19)/b6-4+/t11-,12-/m0/s1
InChIKeyAKJPLALFVMPIOD-JZYUNNQISA-N
XLogP2.38
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pent-2-enoic acid?
The IUPAC name of (E)-5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pent-2-enoic acid (CID 69416175) is (E)-5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pent-2-enoic acid.
What is the SMILES notation for (E)-5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pent-2-enoic acid?
The canonical SMILES for (E)-5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pent-2-enoic acid is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COCC/C=C/C(=O)O.
What is the InChIKey of (E)-5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pent-2-enoic acid?
The InChIKey is AKJPLALFVMPIOD-JZYUNNQISA-N. The full InChI is InChI=1S/C15H24FNO5/c1-15(2,3)22-14(20)17-9-11(16)8-12(17)10-21-7-5-4-6-13(18)19/h4,6,11-12H,5,7-10H2,1-3H3,(H,18,19)/b6-4+/t11-,12-/m0/s1.
What are the key properties of (E)-5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pent-2-enoic acid?
(E)-5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pent-2-enoic acid has a molecular weight of 317.36 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pent-2-enoic acid is sourced from PubChem (CID 69416175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).