(3S,4S)-1-[2-(diethylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H23F3N2O3 — CID 120950970

IUPAC(3S,4S)-1-[2-(diethylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)N(CC)CC
InChIInChI=1S/C14H23F3N2O3/c1-4-11(18(5-2)6-3)12(20)19-7-9(13(21)22)10(8-19)14(15,16)17/h9-11H,4-8H2,1-3H3,(H,21,22)/t9-,10-,11?/m1/s1
InChIKeyDTYGWJPGXRCMNS-DIOIDXFWSA-N
MW324.34 g/mol
LogP1.83
Rot. Bonds6

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

(3S,4S)-1-[2-(diethylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950970) has the molecular formula C14H23F3N2O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is (3S,4S)-1-[2-(diethylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(diethylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950970
Molecular FormulaC14H23F3N2O3
Molecular Weight324.34 g/mol
Exact Mass324.17
IUPAC Name(3S,4S)-1-[2-(diethylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)N(CC)CC
InChIInChI=1S/C14H23F3N2O3/c1-4-11(18(5-2)6-3)12(20)19-7-9(13(21)22)10(8-19)14(15,16)17/h9-11H,4-8H2,1-3H3,(H,21,22)/t9-,10-,11?/m1/s1
InChIKeyDTYGWJPGXRCMNS-DIOIDXFWSA-N
XLogP1.83
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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-(diethylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(diethylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950970) is (3S,4S)-1-[2-(diethylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(diethylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(diethylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCC(C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)N(CC)CC.
What is the InChIKey of (3S,4S)-1-[2-(diethylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DTYGWJPGXRCMNS-DIOIDXFWSA-N. The full InChI is InChI=1S/C14H23F3N2O3/c1-4-11(18(5-2)6-3)12(20)19-7-9(13(21)22)10(8-19)14(15,16)17/h9-11H,4-8H2,1-3H3,(H,21,22)/t9-,10-,11?/m1/s1.
What are the key properties of (3S,4S)-1-[2-(diethylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(diethylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 324.34 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(diethylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).