(2S,3R)-3-(3-cyclohepta-1,6-dien-1-ylpropyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

C23H31F3N2O4 — CID 174179152

IUPAC(2S,3R)-3-(3-cyclohepta-1,6-dien-1-ylpropyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCCC2=CCCCC=C2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C23H31F3N2O4/c24-23(25,26)19(16-12-6-3-7-13-16)27-22(32)28-18(21(30)31)17(20(28)29)14-8-11-15-9-4-1-2-5-10-15/h4,9-10,16-19H,1-3,5-8,11-14H2,(H,27,32)(H,30,31)/t17-,18+,19+/m1/s1
InChIKeyCPGGCCXFBBKHEC-QYZOEREBSA-N
MW456.51 g/mol
LogP4.96
Rot. Bonds7

About (2S,3R)-3-(3-cyclohepta-1,6-dien-1-ylpropyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-(3-cyclohepta-1,6-dien-1-ylpropyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 174179152) has the molecular formula C23H31F3N2O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is (2S,3R)-3-(3-cyclohepta-1,6-dien-1-ylpropyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-(3-cyclohepta-1,6-dien-1-ylpropyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID174179152
Molecular FormulaC23H31F3N2O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC Name(2S,3R)-3-(3-cyclohepta-1,6-dien-1-ylpropyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCCC2=CCCCC=C2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C23H31F3N2O4/c24-23(25,26)19(16-12-6-3-7-13-16)27-22(32)28-18(21(30)31)17(20(28)29)14-8-11-15-9-4-1-2-5-10-15/h4,9-10,16-19H,1-3,5-8,11-14H2,(H,27,32)(H,30,31)/t17-,18+,19+/m1/s1
InChIKeyCPGGCCXFBBKHEC-QYZOEREBSA-N
XLogP4.96
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-(3-cyclohepta-1,6-dien-1-ylpropyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(3-cyclohepta-1,6-dien-1-ylpropyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-(3-cyclohepta-1,6-dien-1-ylpropyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 174179152) is (2S,3R)-3-(3-cyclohepta-1,6-dien-1-ylpropyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-(3-cyclohepta-1,6-dien-1-ylpropyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-(3-cyclohepta-1,6-dien-1-ylpropyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](CCCC2=CCCCC=C2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2S,3R)-3-(3-cyclohepta-1,6-dien-1-ylpropyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is CPGGCCXFBBKHEC-QYZOEREBSA-N. The full InChI is InChI=1S/C23H31F3N2O4/c24-23(25,26)19(16-12-6-3-7-13-16)27-22(32)28-18(21(30)31)17(20(28)29)14-8-11-15-9-4-1-2-5-10-15/h4,9-10,16-19H,1-3,5-8,11-14H2,(H,27,32)(H,30,31)/t17-,18+,19+/m1/s1.
What are the key properties of (2S,3R)-3-(3-cyclohepta-1,6-dien-1-ylpropyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-(3-cyclohepta-1,6-dien-1-ylpropyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 456.51 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(3-cyclohepta-1,6-dien-1-ylpropyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 174179152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).