3-[methyl-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]amino]propanoic acid

C16H20F3N3O3 — CID 122010703

IUPAC3-[methyl-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NC1CCN(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C16H20F3N3O3/c1-21(8-7-14(23)24)15(25)20-11-6-9-22(10-11)13-5-3-2-4-12(13)16(17,18)19/h2-5,11H,6-10H2,1H3,(H,20,25)(H,23,24)
InChIKeyGNBONNGIJJVDIQ-UHFFFAOYSA-N
MW359.35 g/mol
LogP2.40
Rot. Bonds5

About 3-[methyl-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]amino]propanoic acid

3-[methyl-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]amino]propanoic acid (PubChem CID 122010703) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is 3-[methyl-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]amino]propanoic acid
PubChem CID122010703
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Name3-[methyl-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NC1CCN(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C16H20F3N3O3/c1-21(8-7-14(23)24)15(25)20-11-6-9-22(10-11)13-5-3-2-4-12(13)16(17,18)19/h2-5,11H,6-10H2,1H3,(H,20,25)(H,23,24)
InChIKeyGNBONNGIJJVDIQ-UHFFFAOYSA-N
XLogP2.40
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]amino]propanoic acid (CID 122010703) is 3-[methyl-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)NC1CCN(c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 3-[methyl-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]amino]propanoic acid?
The InChIKey is GNBONNGIJJVDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c1-21(8-7-14(23)24)15(25)20-11-6-9-22(10-11)13-5-3-2-4-12(13)16(17,18)19/h2-5,11H,6-10H2,1H3,(H,20,25)(H,23,24).
What are the key properties of 3-[methyl-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]amino]propanoic acid?
3-[methyl-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]amino]propanoic acid has a molecular weight of 359.35 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122010703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).