(3S,4S)-1-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H23F3N2O3 — CID 120953688

IUPAC(3S,4S)-1-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)N(C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)C(C)C
InChIInChI=1S/C14H23F3N2O3/c1-8(2)19(9(3)4)12(20)7-18-5-10(13(21)22)11(6-18)14(15,16)17/h8-11H,5-7H2,1-4H3,(H,21,22)/t10-,11-/m1/s1
InChIKeyUEDWJIHJHOOKCO-GHMZBOCLSA-N
MW324.34 g/mol
LogP1.83
Rot. Bonds5

About (3S,4S)-1-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953688) has the molecular formula C14H23F3N2O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is (3S,4S)-1-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953688
Molecular FormulaC14H23F3N2O3
Molecular Weight324.34 g/mol
Exact Mass324.17
IUPAC Name(3S,4S)-1-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)N(C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)C(C)C
InChIInChI=1S/C14H23F3N2O3/c1-8(2)19(9(3)4)12(20)7-18-5-10(13(21)22)11(6-18)14(15,16)17/h8-11H,5-7H2,1-4H3,(H,21,22)/t10-,11-/m1/s1
InChIKeyUEDWJIHJHOOKCO-GHMZBOCLSA-N
XLogP1.83
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953688) is (3S,4S)-1-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)N(C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)C(C)C.
What is the InChIKey of (3S,4S)-1-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UEDWJIHJHOOKCO-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H23F3N2O3/c1-8(2)19(9(3)4)12(20)7-18-5-10(13(21)22)11(6-18)14(15,16)17/h8-11H,5-7H2,1-4H3,(H,21,22)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 324.34 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).