3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid

C14H24FNO5 — CID 122494705

IUPAC3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
SMILESCOC(C(C)C(=O)O)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24FNO5/c1-8(12(17)18)11(20-5)10-6-9(15)7-16(10)13(19)21-14(2,3)4/h8-11H,6-7H2,1-5H3,(H,17,18)/t8?,9-,10-,11?/m0/s1
InChIKeyUMVOFZICHPSSFD-SEQHWMEXSA-N
MW305.35 g/mol
LogP2.07
Rot. Bonds4

About 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid

3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid (PubChem CID 122494705) has the molecular formula C14H24FNO5 and a molecular weight of 305.35 g/mol. Its IUPAC name is 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
PubChem CID122494705
Molecular FormulaC14H24FNO5
Molecular Weight305.35 g/mol
Exact Mass305.16
IUPAC Name3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
SMILESCOC(C(C)C(=O)O)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24FNO5/c1-8(12(17)18)11(20-5)10-6-9(15)7-16(10)13(19)21-14(2,3)4/h8-11H,6-7H2,1-5H3,(H,17,18)/t8?,9-,10-,11?/m0/s1
InChIKeyUMVOFZICHPSSFD-SEQHWMEXSA-N
XLogP2.07
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid?
The IUPAC name of 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid (CID 122494705) is 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid is COC(C(C)C(=O)O)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid?
The InChIKey is UMVOFZICHPSSFD-SEQHWMEXSA-N. The full InChI is InChI=1S/C14H24FNO5/c1-8(12(17)18)11(20-5)10-6-9(15)7-16(10)13(19)21-14(2,3)4/h8-11H,6-7H2,1-5H3,(H,17,18)/t8?,9-,10-,11?/m0/s1.
What are the key properties of 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid?
3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid has a molecular weight of 305.35 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 122494705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).