1-(oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H17F3N2O4 — CID 63708921

IUPAC1-(oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NC1CCCOC1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O4/c13-12(14,15)11(9(18)19)3-4-17(7-11)10(20)16-8-2-1-5-21-6-8/h8H,1-7H2,(H,16,20)(H,18,19)
InChIKeyCDVNCTNEEYDRPQ-UHFFFAOYSA-N
MW310.27 g/mol
LogP1.21
Rot. Bonds2

About 1-(oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708921) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 1-(oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708921
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name1-(oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NC1CCCOC1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O4/c13-12(14,15)11(9(18)19)3-4-17(7-11)10(20)16-8-2-1-5-21-6-8/h8H,1-7H2,(H,16,20)(H,18,19)
InChIKeyCDVNCTNEEYDRPQ-UHFFFAOYSA-N
XLogP1.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708921) is 1-(oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(NC1CCCOC1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CDVNCTNEEYDRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c13-12(14,15)11(9(18)19)3-4-17(7-11)10(20)16-8-2-1-5-21-6-8/h8H,1-7H2,(H,16,20)(H,18,19).
What are the key properties of 1-(oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 310.27 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).