(3S,4S)-1-(3-ethylheptanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H24F3NO3 — CID 120951354

IUPAC(3S,4S)-1-(3-ethylheptanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCC(CC)CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H24F3NO3/c1-3-5-6-10(4-2)7-13(20)19-8-11(14(21)22)12(9-19)15(16,17)18/h10-12H,3-9H2,1-2H3,(H,21,22)/t10?,11-,12-/m1/s1
InChIKeyZRTNQFCALAEXIM-PQDIPPBSSA-N
MW323.36 g/mol
LogP3.31
Rot. Bonds7

About (3S,4S)-1-(3-ethylheptanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-ethylheptanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951354) has the molecular formula C15H24F3NO3 and a molecular weight of 323.36 g/mol. Its IUPAC name is (3S,4S)-1-(3-ethylheptanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-ethylheptanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951354
Molecular FormulaC15H24F3NO3
Molecular Weight323.36 g/mol
Exact Mass323.17
IUPAC Name(3S,4S)-1-(3-ethylheptanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCC(CC)CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H24F3NO3/c1-3-5-6-10(4-2)7-13(20)19-8-11(14(21)22)12(9-19)15(16,17)18/h10-12H,3-9H2,1-2H3,(H,21,22)/t10?,11-,12-/m1/s1
InChIKeyZRTNQFCALAEXIM-PQDIPPBSSA-N
XLogP3.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-ethylheptanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-ethylheptanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951354) is (3S,4S)-1-(3-ethylheptanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-ethylheptanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-ethylheptanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCCC(CC)CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(3-ethylheptanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZRTNQFCALAEXIM-PQDIPPBSSA-N. The full InChI is InChI=1S/C15H24F3NO3/c1-3-5-6-10(4-2)7-13(20)19-8-11(14(21)22)12(9-19)15(16,17)18/h10-12H,3-9H2,1-2H3,(H,21,22)/t10?,11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(3-ethylheptanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-ethylheptanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 323.36 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-ethylheptanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).