cis-(1R,3S)-2,2-dimethyl-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid

C13H17F3N2O4 — CID 122065573

IUPACcis-(1R,3S)-2,2-dimethyl-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NC1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C13H17F3N2O4/c1-12(2)7(8(12)11(21)22)9(19)17-6-3-4-18(10(6)20)5-13(14,15)16/h6-8H,3-5H2,1-2H3,(H,17,19)(H,21,22)/t6?,7-,8+/m1/s1
InChIKeyHYJBOAZTAPCXKN-VVXQKDJTSA-N
MW322.28 g/mol
LogP0.62
Rot. Bonds4

About cis-(1R,3S)-2,2-dimethyl-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 122065573) has the molecular formula C13H17F3N2O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID122065573
Molecular FormulaC13H17F3N2O4
Molecular Weight322.28 g/mol
Exact Mass322.11
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NC1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C13H17F3N2O4/c1-12(2)7(8(12)11(21)22)9(19)17-6-3-4-18(10(6)20)5-13(14,15)16/h6-8H,3-5H2,1-2H3,(H,17,19)(H,21,22)/t6?,7-,8+/m1/s1
InChIKeyHYJBOAZTAPCXKN-VVXQKDJTSA-N
XLogP0.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid (CID 122065573) is cis-(1R,3S)-2,2-dimethyl-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NC1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is HYJBOAZTAPCXKN-VVXQKDJTSA-N. The full InChI is InChI=1S/C13H17F3N2O4/c1-12(2)7(8(12)11(21)22)9(19)17-6-3-4-18(10(6)20)5-13(14,15)16/h6-8H,3-5H2,1-2H3,(H,17,19)(H,21,22)/t6?,7-,8+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 322.28 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).