(2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid

C16H20FNO4 — CID 42544161

IUPAC(2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid
SMILESCC[C@]1(C(=O)OC)C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C16H20FNO4/c1-4-16(15(21)22-3)9-12(14(19)20)13(18(16)2)10-5-7-11(17)8-6-10/h5-8,12-13H,4,9H2,1-3H3,(H,19,20)/t12-,13+,16+/m0/s1
InChIKeyVKNSHFZHNUXUHI-WOSRLPQWSA-N
MW309.34 g/mol
LogP2.22
Rot. Bonds4

About (2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid

(2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid (PubChem CID 42544161) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is (2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid
PubChem CID42544161
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name(2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid
SMILESCC[C@]1(C(=O)OC)C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C16H20FNO4/c1-4-16(15(21)22-3)9-12(14(19)20)13(18(16)2)10-5-7-11(17)8-6-10/h5-8,12-13H,4,9H2,1-3H3,(H,19,20)/t12-,13+,16+/m0/s1
InChIKeyVKNSHFZHNUXUHI-WOSRLPQWSA-N
XLogP2.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid (CID 42544161) is (2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid is CC[C@]1(C(=O)OC)C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2)N1C.
What is the InChIKey of (2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VKNSHFZHNUXUHI-WOSRLPQWSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-4-16(15(21)22-3)9-12(14(19)20)13(18(16)2)10-5-7-11(17)8-6-10/h5-8,12-13H,4,9H2,1-3H3,(H,19,20)/t12-,13+,16+/m0/s1.
What are the key properties of (2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid?
(2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-5-ethyl-2-(4-fluorophenyl)-5-methoxycarbonyl-1-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 42544161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).