(3S,4S)-1-[2-(dimethylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H21F3N2O3 — CID 120950966

IUPAC(3S,4S)-1-[2-(dimethylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C(C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)N(C)C
InChIInChI=1S/C13H21F3N2O3/c1-7(2)10(17(3)4)11(19)18-5-8(12(20)21)9(6-18)13(14,15)16/h7-10H,5-6H2,1-4H3,(H,20,21)/t8-,9-,10?/m1/s1
InChIKeyKXHRGTUPIZEEJZ-MGRQHWMJSA-N
MW310.32 g/mol
LogP1.29
Rot. Bonds4

About (3S,4S)-1-[2-(dimethylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(dimethylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950966) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is (3S,4S)-1-[2-(dimethylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(dimethylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950966
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name(3S,4S)-1-[2-(dimethylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C(C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)N(C)C
InChIInChI=1S/C13H21F3N2O3/c1-7(2)10(17(3)4)11(19)18-5-8(12(20)21)9(6-18)13(14,15)16/h7-10H,5-6H2,1-4H3,(H,20,21)/t8-,9-,10?/m1/s1
InChIKeyKXHRGTUPIZEEJZ-MGRQHWMJSA-N
XLogP1.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.29
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-(dimethylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(dimethylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950966) is (3S,4S)-1-[2-(dimethylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(dimethylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(dimethylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)C(C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)N(C)C.
What is the InChIKey of (3S,4S)-1-[2-(dimethylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KXHRGTUPIZEEJZ-MGRQHWMJSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-7(2)10(17(3)4)11(19)18-5-8(12(20)21)9(6-18)13(14,15)16/h7-10H,5-6H2,1-4H3,(H,20,21)/t8-,9-,10?/m1/s1.
What are the key properties of (3S,4S)-1-[2-(dimethylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(dimethylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(dimethylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).