(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid

C24H30ClF3N2O3 — CID 174179192

IUPAC(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid
SMILESC=C1[C@H](CCc2cccc(Cl)c2)C(C(=O)O)N1C(=O)N[C@@H](C1CCCCCCC1)C(F)(F)F
InChIInChI=1S/C24H30ClF3N2O3/c1-15-19(13-12-16-8-7-11-18(25)14-16)20(22(31)32)30(15)23(33)29-21(24(26,27)28)17-9-5-3-2-4-6-10-17/h7-8,11,14,17,19-21H,1-6,9-10,12-13H2,(H,29,33)(H,31,32)/t19-,20?,21-/m0/s1
InChIKeyZAHMOAFLVFNYHX-YSTUSHMSSA-N
MW486.96 g/mol
LogP6.17
Rot. Bonds6

About (3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid

(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid (PubChem CID 174179192) has the molecular formula C24H30ClF3N2O3 and a molecular weight of 486.96 g/mol. Its IUPAC name is (3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid
PubChem CID174179192
Molecular FormulaC24H30ClF3N2O3
Molecular Weight486.96 g/mol
Exact Mass486.19
IUPAC Name(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid
SMILESC=C1[C@H](CCc2cccc(Cl)c2)C(C(=O)O)N1C(=O)N[C@@H](C1CCCCCCC1)C(F)(F)F
InChIInChI=1S/C24H30ClF3N2O3/c1-15-19(13-12-16-8-7-11-18(25)14-16)20(22(31)32)30(15)23(33)29-21(24(26,27)28)17-9-5-3-2-4-6-10-17/h7-8,11,14,17,19-21H,1-6,9-10,12-13H2,(H,29,33)(H,31,32)/t19-,20?,21-/m0/s1
InChIKeyZAHMOAFLVFNYHX-YSTUSHMSSA-N
XLogP6.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.96
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123266017
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid
CID 118299487
(3R)-3-[(3-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide;formaldehyde
CID 144899764
(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299489
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid
CID 118300601
(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299786
(2S,3R)-3-[2-(5-chloro-6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 174176706
(2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid
CID 118299490
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[1-(3-methylphenyl)but-3-en-2-yl]-4-oxoazetidine-2-carboxylic acid
CID 163547769
(2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;bis((2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid);(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid
CID 167536837
(2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299759
(3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 174178070

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid?
The IUPAC name of (3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid (CID 174179192) is (3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid.
What is the SMILES notation for (3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid?
The canonical SMILES for (3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid is C=C1[C@H](CCc2cccc(Cl)c2)C(C(=O)O)N1C(=O)N[C@@H](C1CCCCCCC1)C(F)(F)F.
What is the InChIKey of (3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid?
The InChIKey is ZAHMOAFLVFNYHX-YSTUSHMSSA-N. The full InChI is InChI=1S/C24H30ClF3N2O3/c1-15-19(13-12-16-8-7-11-18(25)14-16)20(22(31)32)30(15)23(33)29-21(24(26,27)28)17-9-5-3-2-4-6-10-17/h7-8,11,14,17,19-21H,1-6,9-10,12-13H2,(H,29,33)(H,31,32)/t19-,20?,21-/m0/s1.
What are the key properties of (3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid?
(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid has a molecular weight of 486.96 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid is sourced from PubChem (CID 174179192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).