(3S,4R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid

C16H20F2N2O3 — CID 110203766

IUPAC(3S,4R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)N1C[C@H](C(=O)NCc2ccc(F)cc2F)[C@H](C(=O)O)C1
InChIInChI=1S/C16H20F2N2O3/c1-9(2)20-7-12(13(8-20)16(22)23)15(21)19-6-10-3-4-11(17)5-14(10)18/h3-5,9,12-13H,6-8H2,1-2H3,(H,19,21)(H,22,23)/t12-,13+/m0/s1
InChIKeyAXOITGLFSDETQS-QWHCGFSZSA-N
MW326.34 g/mol
LogP1.62
Rot. Bonds5

About (3S,4R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 110203766) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is (3S,4R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID110203766
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name(3S,4R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)N1C[C@H](C(=O)NCc2ccc(F)cc2F)[C@H](C(=O)O)C1
InChIInChI=1S/C16H20F2N2O3/c1-9(2)20-7-12(13(8-20)16(22)23)15(21)19-6-10-3-4-11(17)5-14(10)18/h3-5,9,12-13H,6-8H2,1-2H3,(H,19,21)(H,22,23)/t12-,13+/m0/s1
InChIKeyAXOITGLFSDETQS-QWHCGFSZSA-N
XLogP1.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid (CID 110203766) is (3S,4R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)N1C[C@H](C(=O)NCc2ccc(F)cc2F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is AXOITGLFSDETQS-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-9(2)20-7-12(13(8-20)16(22)23)15(21)19-6-10-3-4-11(17)5-14(10)18/h3-5,9,12-13H,6-8H2,1-2H3,(H,19,21)(H,22,23)/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 326.34 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 110203766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).