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

C17H28FNO5 — CID 67404448

IUPAC6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylhex-2-enoic acid
SMILESCC(=CCCCOC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H28FNO5/c1-12(15(20)21)7-5-6-8-23-11-14-9-13(18)10-19(14)16(22)24-17(2,3)4/h7,13-14H,5-6,8-11H2,1-4H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyCZUMRAOVUROHND-KBPBESRZSA-N
MW345.41 g/mol
LogP3.16
Rot. Bonds7

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

6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylhex-2-enoic acid (PubChem CID 67404448) has the molecular formula C17H28FNO5 and a molecular weight of 345.41 g/mol. Its IUPAC name is 6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylhex-2-enoic acid
PubChem CID67404448
Molecular FormulaC17H28FNO5
Molecular Weight345.41 g/mol
Exact Mass345.20
IUPAC Name6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylhex-2-enoic acid
SMILESCC(=CCCCOC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H28FNO5/c1-12(15(20)21)7-5-6-8-23-11-14-9-13(18)10-19(14)16(22)24-17(2,3)4/h7,13-14H,5-6,8-11H2,1-4H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyCZUMRAOVUROHND-KBPBESRZSA-N
XLogP3.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.16
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 6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylhex-2-enoic acid?
The IUPAC name of 6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylhex-2-enoic acid (CID 67404448) is 6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylhex-2-enoic acid.
What is the SMILES notation for 6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylhex-2-enoic acid?
The canonical SMILES for 6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylhex-2-enoic acid is CC(=CCCCOC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylhex-2-enoic acid?
The InChIKey is CZUMRAOVUROHND-KBPBESRZSA-N. The full InChI is InChI=1S/C17H28FNO5/c1-12(15(20)21)7-5-6-8-23-11-14-9-13(18)10-19(14)16(22)24-17(2,3)4/h7,13-14H,5-6,8-11H2,1-4H3,(H,20,21)/t13-,14-/m0/s1.
What are the key properties of 6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylhex-2-enoic acid?
6-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-2-methylhex-2-enoic acid has a molecular weight of 345.41 g/mol, XLogP of 3.16, 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]-2-methylhex-2-enoic acid is sourced from PubChem (CID 67404448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).