(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid

C20H26F3N3O4 — CID 144899786

IUPAC(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid
SMILESC=N/C=C\C(=C/C)C[C@H]1C(=O)N(C(=O)N[C@@H](C2CCCCC2)C(F)(F)F)[C@@H]1C(=O)O
InChIInChI=1S/C20H26F3N3O4/c1-3-12(9-10-24-2)11-14-15(18(28)29)26(17(14)27)19(30)25-16(20(21,22)23)13-7-5-4-6-8-13/h3,9-10,13-16H,2,4-8,11H2,1H3,(H,25,30)(H,28,29)/b10-9-,12-3+/t14-,15+,16+/m1/s1
InChIKeyVPTDFBYRZGDMRM-JMFRWBHSSA-N
MW429.44 g/mol
LogP3.67
Rot. Bonds7

About (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 144899786) has the molecular formula C20H26F3N3O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID144899786
Molecular FormulaC20H26F3N3O4
Molecular Weight429.44 g/mol
Exact Mass429.19
IUPAC Name(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid
SMILESC=N/C=C\C(=C/C)C[C@H]1C(=O)N(C(=O)N[C@@H](C2CCCCC2)C(F)(F)F)[C@@H]1C(=O)O
InChIInChI=1S/C20H26F3N3O4/c1-3-12(9-10-24-2)11-14-15(18(28)29)26(17(14)27)19(30)25-16(20(21,22)23)13-7-5-4-6-8-13/h3,9-10,13-16H,2,4-8,11H2,1H3,(H,25,30)(H,28,29)/b10-9-,12-3+/t14-,15+,16+/m1/s1
InChIKeyVPTDFBYRZGDMRM-JMFRWBHSSA-N
XLogP3.67
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid (CID 144899786) is (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid is C=N/C=C\C(=C/C)C[C@H]1C(=O)N(C(=O)N[C@@H](C2CCCCC2)C(F)(F)F)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is VPTDFBYRZGDMRM-JMFRWBHSSA-N. The full InChI is InChI=1S/C20H26F3N3O4/c1-3-12(9-10-24-2)11-14-15(18(28)29)26(17(14)27)19(30)25-16(20(21,22)23)13-7-5-4-6-8-13/h3,9-10,13-16H,2,4-8,11H2,1H3,(H,25,30)(H,28,29)/b10-9-,12-3+/t14-,15+,16+/m1/s1.
What are the key properties of (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 429.44 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 144899786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).