methyl (2S,4R)-1-[4-(3-fluorophenyl)butan-2-yl]-4-hydroxypyrrolidine-2-carboxylate

C16H22FNO3 — CID 75502568

IUPACmethyl (2S,4R)-1-[4-(3-fluorophenyl)butan-2-yl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(C)CCc1cccc(F)c1
InChIInChI=1S/C16H22FNO3/c1-11(6-7-12-4-3-5-13(17)8-12)18-10-14(19)9-15(18)16(20)21-2/h3-5,8,11,14-15,19H,6-7,9-10H2,1-2H3/t11?,14-,15+/m1/s1
InChIKeyZAGITXWVLNVDHA-JBAPVGOWSA-N
MW295.35 g/mol
LogP1.75
Rot. Bonds5

About methyl (2S,4R)-1-[4-(3-fluorophenyl)butan-2-yl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[4-(3-fluorophenyl)butan-2-yl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 75502568) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is methyl (2S,4R)-1-[4-(3-fluorophenyl)butan-2-yl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[4-(3-fluorophenyl)butan-2-yl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID75502568
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Namemethyl (2S,4R)-1-[4-(3-fluorophenyl)butan-2-yl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(C)CCc1cccc(F)c1
InChIInChI=1S/C16H22FNO3/c1-11(6-7-12-4-3-5-13(17)8-12)18-10-14(19)9-15(18)16(20)21-2/h3-5,8,11,14-15,19H,6-7,9-10H2,1-2H3/t11?,14-,15+/m1/s1
InChIKeyZAGITXWVLNVDHA-JBAPVGOWSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[4-(3-fluorophenyl)butan-2-yl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[4-(3-fluorophenyl)butan-2-yl]-4-hydroxypyrrolidine-2-carboxylate (CID 75502568) is methyl (2S,4R)-1-[4-(3-fluorophenyl)butan-2-yl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[4-(3-fluorophenyl)butan-2-yl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[4-(3-fluorophenyl)butan-2-yl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1C(C)CCc1cccc(F)c1.
What is the InChIKey of methyl (2S,4R)-1-[4-(3-fluorophenyl)butan-2-yl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is ZAGITXWVLNVDHA-JBAPVGOWSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-11(6-7-12-4-3-5-13(17)8-12)18-10-14(19)9-15(18)16(20)21-2/h3-5,8,11,14-15,19H,6-7,9-10H2,1-2H3/t11?,14-,15+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[4-(3-fluorophenyl)butan-2-yl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[4-(3-fluorophenyl)butan-2-yl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 295.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[4-(3-fluorophenyl)butan-2-yl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 75502568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).