(3S,4S)-1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H24F3N3O4 — CID 120950182

IUPAC(3S,4S)-1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C2CCCN(C(=O)N3CCCC3)C2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H24F3N3O4/c18-17(19,20)13-10-23(9-12(13)15(25)26)14(24)11-4-3-7-22(8-11)16(27)21-5-1-2-6-21/h11-13H,1-10H2,(H,25,26)/t11?,12-,13-/m1/s1
InChIKeyLODKLJKWEBIWQQ-VFRRUGBOSA-N
MW391.39 g/mol
LogP1.64
Rot. Bonds2

About (3S,4S)-1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950182) has the molecular formula C17H24F3N3O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is (3S,4S)-1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950182
Molecular FormulaC17H24F3N3O4
Molecular Weight391.39 g/mol
Exact Mass391.17
IUPAC Name(3S,4S)-1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C2CCCN(C(=O)N3CCCC3)C2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H24F3N3O4/c18-17(19,20)13-10-23(9-12(13)15(25)26)14(24)11-4-3-7-22(8-11)16(27)21-5-1-2-6-21/h11-13H,1-10H2,(H,25,26)/t11?,12-,13-/m1/s1
InChIKeyLODKLJKWEBIWQQ-VFRRUGBOSA-N
XLogP1.64
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950182) is (3S,4S)-1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)C2CCCN(C(=O)N3CCCC3)C2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LODKLJKWEBIWQQ-VFRRUGBOSA-N. The full InChI is InChI=1S/C17H24F3N3O4/c18-17(19,20)13-10-23(9-12(13)15(25)26)14(24)11-4-3-7-22(8-11)16(27)21-5-1-2-6-21/h11-13H,1-10H2,(H,25,26)/t11?,12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 391.39 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).