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

C17H23FN2O4 — CID 91040084

IUPAC(2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](NCc2cccc(F)c2)C[C@@H]1C(=O)O
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)20-10-13(8-14(20)15(21)22)19-9-11-5-4-6-12(18)7-11/h4-7,13-14,19H,8-10H2,1-3H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyWQADYRGVAGEJGD-UONOGXRCSA-N
MW338.38 g/mol
LogP2.38
Rot. Bonds4

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

(2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 91040084) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is (2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID91040084
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name(2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](NCc2cccc(F)c2)C[C@@H]1C(=O)O
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)20-10-13(8-14(20)15(21)22)19-9-11-5-4-6-12(18)7-11/h4-7,13-14,19H,8-10H2,1-3H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyWQADYRGVAGEJGD-UONOGXRCSA-N
XLogP2.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 91040084) is (2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](NCc2cccc(F)c2)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WQADYRGVAGEJGD-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)20-10-13(8-14(20)15(21)22)19-9-11-5-4-6-12(18)7-11/h4-7,13-14,19H,8-10H2,1-3H3,(H,21,22)/t13-,14+/m0/s1.
What are the key properties of (2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 338.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91040084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).