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

C16H26FNO5 — CID 67407850

IUPAC5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylpent-2-enoic acid
SMILESCC(=CCCOC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H26FNO5/c1-11(14(19)20)6-5-7-22-10-13-8-12(17)9-18(13)15(21)23-16(2,3)4/h6,12-13H,5,7-10H2,1-4H3,(H,19,20)/t12-,13-/m0/s1
InChIKeyJGVBMBBBSHPPDC-STQMWFEESA-N
MW331.38 g/mol
LogP2.77
Rot. Bonds6

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

5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylpent-2-enoic acid (PubChem CID 67407850) has the molecular formula C16H26FNO5 and a molecular weight of 331.38 g/mol. Its IUPAC name is 5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylpent-2-enoic acid
PubChem CID67407850
Molecular FormulaC16H26FNO5
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylpent-2-enoic acid
SMILESCC(=CCCOC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H26FNO5/c1-11(14(19)20)6-5-7-22-10-13-8-12(17)9-18(13)15(21)23-16(2,3)4/h6,12-13H,5,7-10H2,1-4H3,(H,19,20)/t12-,13-/m0/s1
InChIKeyJGVBMBBBSHPPDC-STQMWFEESA-N
XLogP2.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.77
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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Related Compounds

Methyl (E)-6-((2S,4S)-1-(tert-butoxycarbonyl)-4-fluoro-2-pyrrolidinylmethoxy)-2-hexenoate
CID 67404444
6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylhex-2-enoic acid
CID 67404448
Methyl (e)-5-((2s,4s)-1-(tert-butoxycarbonyl)-4-fluoro-2-pyrrolidinylmethoxy)-2-pentenoate
CID 67405296
Methyl 5-((2S,4S)-1-(tert-butoxycarbonyl)-4-fluoro-2-pyrrolidinylmethoxy)-2-pentenoate
CID 67405299
Methyl 6-((2S,4S)-1-(tert-butoxycarbonyl)-4-fluoro-2-pyrrolidinylmethoxy)hexenoate
CID 67405408
(E)-5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pent-2-enoic acid
CID 69416175
5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]pent-2-enoic acid
CID 69416182
(E)-6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]hex-2-enoic acid
CID 69417781
6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]hex-2-enoic acid
CID 69417784
4-[[(2S,4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-diene-1-carboxylic acid
CID 142036393
(E)-2-[(Z)-3-[(4-fluoro-1-propanoylpyrrolidin-2-yl)methoxy]prop-1-enyl]pent-2-enoic acid
CID 142036620
(E)-5-[(4-fluoro-1-propanoylpyrrolidin-2-yl)methoxy]-2-[(Z)-prop-1-enyl]pent-2-enoic acid
CID 142036648

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylpent-2-enoic acid?
The IUPAC name of 5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylpent-2-enoic acid (CID 67407850) is 5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylpent-2-enoic acid.
What is the SMILES notation for 5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylpent-2-enoic acid?
The canonical SMILES for 5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylpent-2-enoic acid is CC(=CCCOC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylpent-2-enoic acid?
The InChIKey is JGVBMBBBSHPPDC-STQMWFEESA-N. The full InChI is InChI=1S/C16H26FNO5/c1-11(14(19)20)6-5-7-22-10-13-8-12(17)9-18(13)15(21)23-16(2,3)4/h6,12-13H,5,7-10H2,1-4H3,(H,19,20)/t12-,13-/m0/s1.
What are the key properties of 5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylpent-2-enoic acid?
5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylpent-2-enoic acid has a molecular weight of 331.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylpent-2-enoic acid is sourced from PubChem (CID 67407850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).