(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C16H20FNO4 — CID 51557047

IUPAC(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccc(F)cc2)[C@H](C(=O)O)C1
InChIInChI=1S/C16H20FNO4/c1-16(2,3)22-15(21)18-8-12(13(9-18)14(19)20)10-4-6-11(17)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13-/m1/s1
InChIKeyVRCJPGMBINFMCH-CHWSQXEVSA-N
MW309.34 g/mol
LogP2.86
Rot. Bonds2

About (3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 51557047) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is (3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID51557047
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccc(F)cc2)[C@H](C(=O)O)C1
InChIInChI=1S/C16H20FNO4/c1-16(2,3)22-15(21)18-8-12(13(9-18)14(19)20)10-4-6-11(17)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13-/m1/s1
InChIKeyVRCJPGMBINFMCH-CHWSQXEVSA-N
XLogP2.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 51557047) is (3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](c2ccc(F)cc2)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VRCJPGMBINFMCH-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-16(2,3)22-15(21)18-8-12(13(9-18)14(19)20)10-4-6-11(17)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 51557047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).