(2S,3S)-1-(furan-2-ylmethyl)-3-phenylazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C17H16F3NO5 — CID 167831662

IUPAC(2S,3S)-1-(furan-2-ylmethyl)-3-phenylazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@@H]1[C@@H](c2ccccc2)CN1Cc1ccco1
InChIInChI=1S/C15H15NO3.C2HF3O2/c17-15(18)14-13(11-5-2-1-3-6-11)10-16(14)9-12-7-4-8-19-12;3-2(4,5)1(6)7/h1-8,13-14H,9-10H2,(H,17,18);(H,6,7)/t13-,14+;/m1./s1
InChIKeyVCUCOVGDJYXZLR-DFQHDRSWSA-N
MW371.31 g/mol
LogP2.97
Rot. Bonds4

About (2S,3S)-1-(furan-2-ylmethyl)-3-phenylazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2S,3S)-1-(furan-2-ylmethyl)-3-phenylazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167831662) has the molecular formula C17H16F3NO5 and a molecular weight of 371.31 g/mol. Its IUPAC name is (2S,3S)-1-(furan-2-ylmethyl)-3-phenylazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-1-(furan-2-ylmethyl)-3-phenylazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167831662
Molecular FormulaC17H16F3NO5
Molecular Weight371.31 g/mol
Exact Mass371.10
IUPAC Name(2S,3S)-1-(furan-2-ylmethyl)-3-phenylazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@@H]1[C@@H](c2ccccc2)CN1Cc1ccco1
InChIInChI=1S/C15H15NO3.C2HF3O2/c17-15(18)14-13(11-5-2-1-3-6-11)10-16(14)9-12-7-4-8-19-12;3-2(4,5)1(6)7/h1-8,13-14H,9-10H2,(H,17,18);(H,6,7)/t13-,14+;/m1./s1
InChIKeyVCUCOVGDJYXZLR-DFQHDRSWSA-N
XLogP2.97
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(furan-2-ylmethyl)-3-phenylazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-1-(furan-2-ylmethyl)-3-phenylazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167831662) is (2S,3S)-1-(furan-2-ylmethyl)-3-phenylazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-1-(furan-2-ylmethyl)-3-phenylazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-1-(furan-2-ylmethyl)-3-phenylazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)[C@@H]1[C@@H](c2ccccc2)CN1Cc1ccco1.
What is the InChIKey of (2S,3S)-1-(furan-2-ylmethyl)-3-phenylazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VCUCOVGDJYXZLR-DFQHDRSWSA-N. The full InChI is InChI=1S/C15H15NO3.C2HF3O2/c17-15(18)14-13(11-5-2-1-3-6-11)10-16(14)9-12-7-4-8-19-12;3-2(4,5)1(6)7/h1-8,13-14H,9-10H2,(H,17,18);(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of (2S,3S)-1-(furan-2-ylmethyl)-3-phenylazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2S,3S)-1-(furan-2-ylmethyl)-3-phenylazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 371.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(furan-2-ylmethyl)-3-phenylazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167831662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).