(2S)-2-propan-2-yl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid

C10H14F3NO3 — CID 166000460

IUPAC(2S)-2-propan-2-yl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@]1(C(=O)O)CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO3/c1-6(2)9(8(16)17)4-3-5-14(9)7(15)10(11,12)13/h6H,3-5H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyJKKRZSFDBKFNTI-VIFPVBQESA-N
MW253.22 g/mol
LogP1.65
Rot. Bonds2

About (2S)-2-propan-2-yl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid

(2S)-2-propan-2-yl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid (PubChem CID 166000460) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is (2S)-2-propan-2-yl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-propan-2-yl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
PubChem CID166000460
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name(2S)-2-propan-2-yl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@]1(C(=O)O)CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO3/c1-6(2)9(8(16)17)4-3-5-14(9)7(15)10(11,12)13/h6H,3-5H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyJKKRZSFDBKFNTI-VIFPVBQESA-N
XLogP1.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-propan-2-yl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-propan-2-yl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid (CID 166000460) is (2S)-2-propan-2-yl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-propan-2-yl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-propan-2-yl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid is CC(C)[C@]1(C(=O)O)CCCN1C(=O)C(F)(F)F.
What is the InChIKey of (2S)-2-propan-2-yl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JKKRZSFDBKFNTI-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-6(2)9(8(16)17)4-3-5-14(9)7(15)10(11,12)13/h6H,3-5H2,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-propan-2-yl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid?
(2S)-2-propan-2-yl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid has a molecular weight of 253.22 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-propan-2-yl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166000460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).