butyl (2S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C16H23F3N2O4 — CID 91977422

IUPACbutyl (2S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C16H23F3N2O4/c1-2-3-10-25-14(23)12-7-5-8-20(12)13(22)11-6-4-9-21(11)15(24)16(17,18)19/h11-12H,2-10H2,1H3/t11-,12-/m0/s1
InChIKeyVDUBPDDYJBWEEP-RYUDHWBXSA-N
MW364.36 g/mol
LogP1.87
Rot. Bonds5

About butyl (2S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

butyl (2S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 91977422) has the molecular formula C16H23F3N2O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is butyl (2S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID91977422
Molecular FormulaC16H23F3N2O4
Molecular Weight364.36 g/mol
Exact Mass364.16
IUPAC Namebutyl (2S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C16H23F3N2O4/c1-2-3-10-25-14(23)12-7-5-8-20(12)13(22)11-6-4-9-21(11)15(24)16(17,18)19/h11-12H,2-10H2,1H3/t11-,12-/m0/s1
InChIKeyVDUBPDDYJBWEEP-RYUDHWBXSA-N
XLogP1.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (2S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of butyl (2S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 91977422) is butyl (2S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for butyl (2S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for butyl (2S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is CCCCOC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of butyl (2S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is VDUBPDDYJBWEEP-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H23F3N2O4/c1-2-3-10-25-14(23)12-7-5-8-20(12)13(22)11-6-4-9-21(11)15(24)16(17,18)19/h11-12H,2-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of butyl (2S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
butyl (2S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 364.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91977422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).