6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]hex-2-enoic acid

C16H26FNO5 — CID 69417784

IUPAC6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]hex-2-enoic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COCCCC=CC(=O)O
InChIInChI=1S/C16H26FNO5/c1-16(2,3)23-15(21)18-10-12(17)9-13(18)11-22-8-6-4-5-7-14(19)20/h5,7,12-13H,4,6,8-11H2,1-3H3,(H,19,20)/t12-,13-/m0/s1
InChIKeySTPHMGZVRYNJCN-STQMWFEESA-N
MW331.38 g/mol
LogP2.77
Rot. Bonds7

About 6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]hex-2-enoic acid

6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]hex-2-enoic acid (PubChem CID 69417784) has the molecular formula C16H26FNO5 and a molecular weight of 331.38 g/mol. Its IUPAC name is 6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]hex-2-enoic acid.

Molecular Properties

Compound Name6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]hex-2-enoic acid
PubChem CID69417784
Molecular FormulaC16H26FNO5
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]hex-2-enoic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COCCCC=CC(=O)O
InChIInChI=1S/C16H26FNO5/c1-16(2,3)23-15(21)18-10-12(17)9-13(18)11-22-8-6-4-5-7-14(19)20/h5,7,12-13H,4,6,8-11H2,1-3H3,(H,19,20)/t12-,13-/m0/s1
InChIKeySTPHMGZVRYNJCN-STQMWFEESA-N
XLogP2.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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'}

Analyze 6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]hex-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4S)-4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58606439
tert-butyl 4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 60033064
tert-butyl 4-[(Z)-4-fluoro-5-hydroxypent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 60033081
tert-butyl (4S)-4-[(Z)-4-fluoro-5-hydroxypent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 60083589
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
5-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylpent-2-enoic acid
CID 67407850
(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

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]hex-2-enoic acid?
The IUPAC name of 6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]hex-2-enoic acid (CID 69417784) is 6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]hex-2-enoic acid.
What is the SMILES notation for 6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]hex-2-enoic acid?
The canonical SMILES for 6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]hex-2-enoic acid is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COCCCC=CC(=O)O.
What is the InChIKey of 6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]hex-2-enoic acid?
The InChIKey is STPHMGZVRYNJCN-STQMWFEESA-N. The full InChI is InChI=1S/C16H26FNO5/c1-16(2,3)23-15(21)18-10-12(17)9-13(18)11-22-8-6-4-5-7-14(19)20/h5,7,12-13H,4,6,8-11H2,1-3H3,(H,19,20)/t12-,13-/m0/s1.
What are the key properties of 6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]hex-2-enoic acid?
6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]hex-2-enoic acid has a molecular weight of 331.38 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]hex-2-enoic acid is sourced from PubChem (CID 69417784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).